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

C17H13ClN4 — CID 94935754

IUPAC5-(2-chlorophenyl)-1-(2-ethylphenyl)triazole-4-carbonitrile
SMILESCCc1ccccc1-n1nnc(C#N)c1-c1ccccc1Cl
InChIInChI=1S/C17H13ClN4/c1-2-12-7-3-6-10-16(12)22-17(15(11-19)20-21-22)13-8-4-5-9-14(13)18/h3-10H,2H2,1H3
InChIKeyCAGSPMHKOXYUOM-UHFFFAOYSA-N
MW308.77 g/mol
LogP4.02
Rot. Bonds3

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

5-(2-chlorophenyl)-1-(2-ethylphenyl)triazole-4-carbonitrile (PubChem CID 94935754) has the molecular formula C17H13ClN4 and a molecular weight of 308.77 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2-ethylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(2-ethylphenyl)triazole-4-carbonitrile
PubChem CID94935754
Molecular FormulaC17H13ClN4
Molecular Weight308.77 g/mol
Exact Mass308.08
IUPAC Name5-(2-chlorophenyl)-1-(2-ethylphenyl)triazole-4-carbonitrile
SMILESCCc1ccccc1-n1nnc(C#N)c1-c1ccccc1Cl
InChIInChI=1S/C17H13ClN4/c1-2-12-7-3-6-10-16(12)22-17(15(11-19)20-21-22)13-8-4-5-9-14(13)18/h3-10H,2H2,1H3
InChIKeyCAGSPMHKOXYUOM-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbonitrile
CID 82199162
5-(2-chlorophenyl)-1-(3-methylphenyl)triazole-4-carbonitrile
CID 82198010
5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943608
5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile
CID 82206523
5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile
CID 82208078
5-cyclobutyl-1-(2-ethylphenyl)triazole-4-carbonitrile
CID 82195145
5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile
CID 82204604
5-cyclohexyl-1-(2-ethylphenyl)triazole-4-carbonitrile
CID 82195083
4-chloro-1,5-bis(2-chlorophenyl)pyrazole-3-carbonitrile
CID 139674026
5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile
CID 82210297
5-(2-cyclohexylethyl)-1-(2-ethylphenyl)triazole-4-carbonitrile
CID 94935763
5-(4-chlorophenyl)-1-(2-fluorophenyl)triazole-4-carbonitrile
CID 82196524

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2-ethylphenyl)triazole-4-carbonitrile?
The IUPAC name of 5-(2-chlorophenyl)-1-(2-ethylphenyl)triazole-4-carbonitrile (CID 94935754) is 5-(2-chlorophenyl)-1-(2-ethylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(2-ethylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-(2-chlorophenyl)-1-(2-ethylphenyl)triazole-4-carbonitrile is CCc1ccccc1-n1nnc(C#N)c1-c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-1-(2-ethylphenyl)triazole-4-carbonitrile?
The InChIKey is CAGSPMHKOXYUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4/c1-2-12-7-3-6-10-16(12)22-17(15(11-19)20-21-22)13-8-4-5-9-14(13)18/h3-10H,2H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-1-(2-ethylphenyl)triazole-4-carbonitrile?
5-(2-chlorophenyl)-1-(2-ethylphenyl)triazole-4-carbonitrile has a molecular weight of 308.77 g/mol, XLogP of 4.02, 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-ethylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 94935754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).