5-(3-methylphenyl)-1-(1-phenylethyl)triazole-4-carbonitrile

C18H16N4 — CID 82206213

IUPAC5-(3-methylphenyl)-1-(1-phenylethyl)triazole-4-carbonitrile
SMILESCc1cccc(-c2c(C#N)nnn2C(C)c2ccccc2)c1
InChIInChI=1S/C18H16N4/c1-13-7-6-10-16(11-13)18-17(12-19)20-21-22(18)14(2)15-8-4-3-5-9-15/h3-11,14H,1-2H3
InChIKeyRNDFDRZIIISHOB-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.73
Rot. Bonds3

About 5-(3-methylphenyl)-1-(1-phenylethyl)triazole-4-carbonitrile

5-(3-methylphenyl)-1-(1-phenylethyl)triazole-4-carbonitrile (PubChem CID 82206213) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-(3-methylphenyl)-1-(1-phenylethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-methylphenyl)-1-(1-phenylethyl)triazole-4-carbonitrile
PubChem CID82206213
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name5-(3-methylphenyl)-1-(1-phenylethyl)triazole-4-carbonitrile
SMILESCc1cccc(-c2c(C#N)nnn2C(C)c2ccccc2)c1
InChIInChI=1S/C18H16N4/c1-13-7-6-10-16(11-13)18-17(12-19)20-21-22(18)14(2)15-8-4-3-5-9-15/h3-11,14H,1-2H3
InChIKeyRNDFDRZIIISHOB-UHFFFAOYSA-N
XLogP3.73
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208597
5-tert-butyl-1-(1-phenylethyl)triazole-4-carbonitrile
CID 82206183
1-(4-methoxyphenyl)-5-(3-methylphenyl)triazole-4-carbonitrile
CID 82196218
1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile
CID 82198728
5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197634
5-(3-bromophenyl)-1-methyltriazole-4-carbonitrile
CID 82207681
5-(2-chlorophenyl)-1-(3-methylphenyl)triazole-4-carbonitrile
CID 82198010
[1-(1-phenylethyl)-5-pyridin-4-yltriazol-4-yl]methanamine
CID 82206282
2-(5-cyano-4-phenyltriazol-1-yl)-N-(3-methylphenyl)propanamide
CID 166402315
1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbonitrile
CID 82198035
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile
CID 82203066
1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile
CID 82195223

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-1-(1-phenylethyl)triazole-4-carbonitrile?
The IUPAC name of 5-(3-methylphenyl)-1-(1-phenylethyl)triazole-4-carbonitrile (CID 82206213) is 5-(3-methylphenyl)-1-(1-phenylethyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(3-methylphenyl)-1-(1-phenylethyl)triazole-4-carbonitrile?
The canonical SMILES for 5-(3-methylphenyl)-1-(1-phenylethyl)triazole-4-carbonitrile is Cc1cccc(-c2c(C#N)nnn2C(C)c2ccccc2)c1.
What is the InChIKey of 5-(3-methylphenyl)-1-(1-phenylethyl)triazole-4-carbonitrile?
The InChIKey is RNDFDRZIIISHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4/c1-13-7-6-10-16(11-13)18-17(12-19)20-21-22(18)14(2)15-8-4-3-5-9-15/h3-11,14H,1-2H3.
What are the key properties of 5-(3-methylphenyl)-1-(1-phenylethyl)triazole-4-carbonitrile?
5-(3-methylphenyl)-1-(1-phenylethyl)triazole-4-carbonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-1-(1-phenylethyl)triazole-4-carbonitrile is sourced from PubChem (CID 82206213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).