5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile

C18H16N4 — CID 82200234

IUPAC5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile
SMILESCc1ccc(CCc2c(C#N)nnn2-c2ccccc2)cc1
InChIInChI=1S/C18H16N4/c1-14-7-9-15(10-8-14)11-12-18-17(13-19)20-21-22(18)16-5-3-2-4-6-16/h2-10H,11-12H2,1H3
InChIKeyUKGXLAKNMZTSMG-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.23
Rot. Bonds4

About 5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile

5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile (PubChem CID 82200234) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile
PubChem CID82200234
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile
SMILESCc1ccc(CCc2c(C#N)nnn2-c2ccccc2)cc1
InChIInChI=1S/C18H16N4/c1-14-7-9-15(10-8-14)11-12-18-17(13-19)20-21-22(18)16-5-3-2-4-6-16/h2-10H,11-12H2,1H3
InChIKeyUKGXLAKNMZTSMG-UHFFFAOYSA-N
XLogP3.23
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[2-(4-methylphenyl)ethyl]-1-phenyltriazol-4-yl]methanamine
CID 82200300
1-(4-methylphenyl)-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82199103
5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile
CID 82200187
1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
CID 82195914
1-methyl-5-(2-phenylethyl)triazole-4-carbonitrile
CID 82207738
5-(2-phenylethyl)-1-propyltriazole-4-carbonitrile
CID 82204999
5-[2-(4-methylphenyl)ethyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbonitrile
CID 94946186
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile
CID 82198695
5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197643
1-(4-ethylphenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbonitrile
CID 94938483
1-(3-fluorophenyl)-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82197088
5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile
CID 94939874

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile?
The IUPAC name of 5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile (CID 82200234) is 5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile?
The canonical SMILES for 5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile is Cc1ccc(CCc2c(C#N)nnn2-c2ccccc2)cc1.
What is the InChIKey of 5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile?
The InChIKey is UKGXLAKNMZTSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4/c1-14-7-9-15(10-8-14)11-12-18-17(13-19)20-21-22(18)16-5-3-2-4-6-16/h2-10H,11-12H2,1H3.
What are the key properties of 5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile?
5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile is sourced from PubChem (CID 82200234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).