5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile

C18H16N4 — CID 82197634

IUPAC5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
SMILESCC(C)c1ccc(-n2nnc(C#N)c2-c2ccccc2)cc1
InChIInChI=1S/C18H16N4/c1-13(2)14-8-10-16(11-9-14)22-18(17(12-19)20-21-22)15-6-4-3-5-7-15/h3-11,13H,1-2H3
InChIKeyYYNVGBNDCBJNPW-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.93
Rot. Bonds3

About 5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile

5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile (PubChem CID 82197634) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
PubChem CID82197634
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
SMILESCC(C)c1ccc(-n2nnc(C#N)c2-c2ccccc2)cc1
InChIInChI=1S/C18H16N4/c1-13(2)14-8-10-16(11-9-14)22-18(17(12-19)20-21-22)15-6-4-3-5-7-15/h3-11,13H,1-2H3
InChIKeyYYNVGBNDCBJNPW-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-fluorophenyl)-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 94937979
1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82197631
5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197643
1-(3,5-dimethylphenyl)-5-phenyltriazole-4-carbonitrile
CID 82198728
1-(4-methylphenyl)-5-pyridin-3-yltriazole-4-carbonitrile
CID 82199168
5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197604
1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile
CID 82195223
5-(2-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbonitrile
CID 82199162
1-[4-(dimethylamino)phenyl]-5-pyridin-3-yltriazole-4-carbonitrile
CID 82199669
1-(4-ethylphenyl)-5-pyridin-3-yltriazole-4-carbonitrile
CID 82198431
1-(4-methoxyphenyl)-5-(3-methylphenyl)triazole-4-carbonitrile
CID 82196218
1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 53489601

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile?
The IUPAC name of 5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile (CID 82197634) is 5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile is CC(C)c1ccc(-n2nnc(C#N)c2-c2ccccc2)cc1.
What is the InChIKey of 5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile?
The InChIKey is YYNVGBNDCBJNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4/c1-13(2)14-8-10-16(11-9-14)22-18(17(12-19)20-21-22)15-6-4-3-5-7-15/h3-11,13H,1-2H3.
What are the key properties of 5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile?
5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82197634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).