5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile

C17H13ClN4 — CID 94943608

IUPAC5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
SMILESCc1ccccc1Cn1nnc(C#N)c1-c1ccccc1Cl
InChIInChI=1S/C17H13ClN4/c1-12-6-2-3-7-13(12)11-22-17(16(10-19)20-21-22)14-8-4-5-9-15(14)18/h2-9H,11H2,1H3
InChIKeyOVDFRWQXUXNVTQ-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.83
Rot. Bonds3

About 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile

5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile (PubChem CID 94943608) has the molecular formula C17H13ClN4 and a molecular weight of 308.77 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
PubChem CID94943608
Molecular FormulaC17H13ClN4
Molecular Weight308.77 g/mol
Exact Mass308.08
IUPAC Name5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
SMILESCc1ccccc1Cn1nnc(C#N)c1-c1ccccc1Cl
InChIInChI=1S/C17H13ClN4/c1-12-6-2-3-7-13(12)11-22-17(16(10-19)20-21-22)14-8-4-5-9-15(14)18/h2-9H,11H2,1H3
InChIKeyOVDFRWQXUXNVTQ-UHFFFAOYSA-N
XLogP3.83
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile?
The IUPAC name of 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile (CID 94943608) is 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile?
The canonical SMILES for 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile is Cc1ccccc1Cn1nnc(C#N)c1-c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile?
The InChIKey is OVDFRWQXUXNVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4/c1-12-6-2-3-7-13(12)11-22-17(16(10-19)20-21-22)14-8-4-5-9-15(14)18/h2-9H,11H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile?
5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile has a molecular weight of 308.77 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 94943608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).