1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile

C18H16N4 — CID 82203066

IUPAC1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile
SMILESCc1ccc(-c2c(C#N)nnn2Cc2ccccc2)cc1C
InChIInChI=1S/C18H16N4/c1-13-8-9-16(10-14(13)2)18-17(11-19)20-21-22(18)12-15-6-4-3-5-7-15/h3-10H,12H2,1-2H3
InChIKeyAYWHXJXJANZBGI-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.48
Rot. Bonds3

About 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile

1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile (PubChem CID 82203066) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile
PubChem CID82203066
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile
SMILESCc1ccc(-c2c(C#N)nnn2Cc2ccccc2)cc1C
InChIInChI=1S/C18H16N4/c1-13-8-9-16(10-14(13)2)18-17(11-19)20-21-22(18)12-15-6-4-3-5-7-15/h3-10H,12H2,1-2H3
InChIKeyAYWHXJXJANZBGI-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile?
The IUPAC name of 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile (CID 82203066) is 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile is Cc1ccc(-c2c(C#N)nnn2Cc2ccccc2)cc1C.
What is the InChIKey of 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile?
The InChIKey is AYWHXJXJANZBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4/c1-13-8-9-16(10-14(13)2)18-17(11-19)20-21-22(18)12-15-6-4-3-5-7-15/h3-10H,12H2,1-2H3.
What are the key properties of 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile?
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82203066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).