5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile

C11H6ClN5 — CID 82206523

IUPAC5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile
SMILESN#CCn1nnc(C#N)c1-c1ccccc1Cl
InChIInChI=1S/C11H6ClN5/c12-9-4-2-1-3-8(9)11-10(7-14)15-16-17(11)6-5-13/h1-4H,6H2
InChIKeyGTDKBHSVUHKTOV-UHFFFAOYSA-N
MW243.66 g/mol
LogP1.99
Rot. Bonds2

About 5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile

5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile (PubChem CID 82206523) has the molecular formula C11H6ClN5 and a molecular weight of 243.66 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile
PubChem CID82206523
Molecular FormulaC11H6ClN5
Molecular Weight243.66 g/mol
Exact Mass243.03
IUPAC Name5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile
SMILESN#CCn1nnc(C#N)c1-c1ccccc1Cl
InChIInChI=1S/C11H6ClN5/c12-9-4-2-1-3-8(9)11-10(7-14)15-16-17(11)6-5-13/h1-4H,6H2
InChIKeyGTDKBHSVUHKTOV-UHFFFAOYSA-N
XLogP1.99
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile
CID 82204604
5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile
CID 82210297
5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile
CID 82208078
5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943608
5-(2-chlorophenyl)-1-(2-ethylphenyl)triazole-4-carbonitrile
CID 94935754
5-(2-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbonitrile
CID 82199162
5-(2-chlorophenyl)-1-(3-methylphenyl)triazole-4-carbonitrile
CID 82198010
2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]acetonitrile
CID 56786488
5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203530
2-(benzotriazol-1-yl)acetonitrile
CID 139073743
2-[3-(2-chlorophenyl)-4H-indeno[2,1-d]pyrazol-1-yl]acetonitrile
CID 11837283
5,6-bis(2-chlorophenyl)pyrazine-2,3-dicarbonitrile
CID 132588447

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile?
The IUPAC name of 5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile (CID 82206523) is 5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile?
The canonical SMILES for 5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile is N#CCn1nnc(C#N)c1-c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile?
The InChIKey is GTDKBHSVUHKTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN5/c12-9-4-2-1-3-8(9)11-10(7-14)15-16-17(11)6-5-13/h1-4H,6H2.
What are the key properties of 5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile?
5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile has a molecular weight of 243.66 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile is sourced from PubChem (CID 82206523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).