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

C19H18N4 — CID 82208924

IUPAC5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile
SMILESCc1ccc(-c2c(C#N)nnn2CCCc2ccccc2)cc1
InChIInChI=1S/C19H18N4/c1-15-9-11-17(12-10-15)19-18(14-20)21-22-23(19)13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKeyXOCMCKNZKGBFCP-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.76
Rot. Bonds5

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

5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile (PubChem CID 82208924) has the molecular formula C19H18N4 and a molecular weight of 302.38 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile
PubChem CID82208924
Molecular FormulaC19H18N4
Molecular Weight302.38 g/mol
Exact Mass302.15
IUPAC Name5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile
SMILESCc1ccc(-c2c(C#N)nnn2CCCc2ccccc2)cc1
InChIInChI=1S/C19H18N4/c1-15-9-11-17(12-10-15)19-18(14-20)21-22-23(19)13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKeyXOCMCKNZKGBFCP-UHFFFAOYSA-N
XLogP3.76
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
CID 94945090
1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82211491
1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82208040
1-hexyl-5-phenyltriazole-4-carbonitrile
CID 82205979
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
CID 82208925
1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile
CID 94943213
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile
CID 82203066
5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile
CID 82206039
1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile
CID 82209185
5-(2-phenylethyl)-1-propyltriazole-4-carbonitrile
CID 82204999
1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile
CID 82207738
5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile
CID 82200234

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile?
The IUPAC name of 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile (CID 82208924) is 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile?
The canonical SMILES for 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile is Cc1ccc(-c2c(C#N)nnn2CCCc2ccccc2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile?
The InChIKey is XOCMCKNZKGBFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4/c1-15-9-11-17(12-10-15)19-18(14-20)21-22-23(19)13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13H2,1H3.
What are the key properties of 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile?
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile has a molecular weight of 302.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile is sourced from PubChem (CID 82208924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).