ContaminantDB: [1,2,4]Triazolo[1,5-a]pyrimidin-7-amine, 5-ethyl-6-octyl-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 04:48:36 UTC

Update Date

2016-11-09 01:15:11 UTC

Accession Number

CHEM015330

Identification

Common Name

[1,2,4]Triazolo[1,5-a]pyrimidin-7-amine, 5-ethyl-6-octyl-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₅N₅

Average Molecular Mass

275.400 g/mol

Monoisotopic Mass

275.211 g/mol

CAS Registry Number

865318-97-4

IUPAC Name

5-ethyl-6-octyl-[1,2,3]triazolo[1,5-a]pyrimidin-7-amine

Traditional Name

5-ethyl-6-octyl-[1,2,3]triazolo[1,5-a]pyrimidin-7-amine

SMILES

CCCCCCCCC1=C(N)N2N=NC=C2N=C1CC

InChI Identifier

InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)18-14-11-17-19-20(14)15(12)16/h11H,3-10,16H2,1-2H3

InChI Key

AZQDQWDAXMVUSD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazolopyrimidines

Sub Class

Not Available

Direct Parent

Triazolopyrimidines

Alternative Parents

Substituents

Triazolopyrimidine
Aminopyrimidine
Pyrimidine
Heteroaromatic compound
1,2,3-triazole
Triazole
Azole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	3.8	ALOGPS
logP	3.99	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	0.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.1 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	92.55 m³·mol⁻¹	ChemAxon
Polarizability	32.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1090000000-d282cebb5eac7a1859e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-8390000000-c4737d7427887c17e769	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-69190217572da47c769f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-4a30a324e2968887325c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-72c1a4b24de8f9adc03e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0560-0290000000-04c0800a1887daae93de	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

71312554

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

[1,2,4]Triazolo[1,5-a]pyrimidin-7-amine, 5-ethyl-6-octyl- (CHEM015330)

Structure for CHEM015330: [1,2,4]Triazolo[1,5-a]pyrimidin-7-amine, 5-ethyl-6-octyl-