1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile

C15H17ClN4 — CID 82195204

IUPAC1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile
SMILESCCC(CC)c1c(C#N)nnn1-c1ccc(Cl)cc1C
InChIInChI=1S/C15H17ClN4/c1-4-11(5-2)15-13(9-17)18-19-20(15)14-7-6-12(16)8-10(14)3/h6-8,11H,4-5H2,1-3H3
InChIKeyNWRPYDUYICEAHL-UHFFFAOYSA-N
MW288.78 g/mol
LogP4.00
Rot. Bonds4

About 1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile

1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile (PubChem CID 82195204) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile
PubChem CID82195204
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile
SMILESCCC(CC)c1c(C#N)nnn1-c1ccc(Cl)cc1C
InChIInChI=1S/C15H17ClN4/c1-4-11(5-2)15-13(9-17)18-19-20(15)14-7-6-12(16)8-10(14)3/h6-8,11H,4-5H2,1-3H3
InChIKeyNWRPYDUYICEAHL-UHFFFAOYSA-N
XLogP4.00
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile (CID 82195204) is 1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile is CCC(CC)c1c(C#N)nnn1-c1ccc(Cl)cc1C.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile?
The InChIKey is NWRPYDUYICEAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-4-11(5-2)15-13(9-17)18-19-20(15)14-7-6-12(16)8-10(14)3/h6-8,11H,4-5H2,1-3H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile?
1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile has a molecular weight of 288.78 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile is sourced from PubChem (CID 82195204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).