ContaminantDB: 1,1'-(1,3-dioxolane-2,2-diyldimethanediyl)bis(1H-1,2,4-triazole)

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:22:50 UTC

Update Date

2016-11-09 01:23:09 UTC

Accession Number

CHEM044568

Identification

Common Name

1,1'-(1,3-dioxolane-2,2-diyldimethanediyl)bis(1H-1,2,4-triazole)

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₉H₁₂N₆O₂

Average Molecular Mass

236.235 g/mol

Monoisotopic Mass

236.102 g/mol

CAS Registry Number

144333-84-6

IUPAC Name

1-({2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole

Traditional Name

1-{[2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methyl}-1,2,4-triazole

SMILES

C(N1C=NC=N1)C1(CN2C=NC=N2)OCCO1

InChI Identifier

InChI=1S/C9H12N6O2/c1-2-17-9(16-1,3-14-7-10-5-12-14)4-15-8-11-6-13-15/h5-8H,1-4H2

InChI Key

VTRUDLRSKOSPSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Heteroaromatic compound
1,2,4-triazole
Azole
Meta-dioxolane
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	6.3 g/L	ALOGPS
logP	-0.96	ALOGPS
logP	-0.45	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	2.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	79.88 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.27 m³·mol⁻¹	ChemAxon
Polarizability	22.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-000i-2090000000-62ac163af5fb251ffbd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fr2-0900000000-d6b1a51928cfb40dc653	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-9000000000-c73775a04cf355f8fb7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014r-9060000000-abf4cabb5192d4d72367	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-295d5987d4c4824ccc72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-d024041746cf020ec533	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

85661517

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

1,1'-(1,3-dioxolane-2,2-diyldimethanediyl)bis(1H-1,2,4-triazole) (CHEM044568)

Structure for CHEM044568: 1,1'-(1,3-dioxolane-2,2-diyldimethanediyl)bis(1H-1,2,4-triazole)