4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile

C18H15ClN4 — CID 15390071

IUPAC4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile
SMILESN#CC(CCc1ccc(Cl)cc1)(c1ccccc1)n1cncn1
InChIInChI=1S/C18H15ClN4/c19-17-8-6-15(7-9-17)10-11-18(12-20,23-14-21-13-22-23)16-4-2-1-3-5-16/h1-9,13-14H,10-11H2
InChIKeyOJPBVQBYQYZBHO-UHFFFAOYSA-N
MW322.80 g/mol
LogP3.83
Rot. Bonds5

About 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile

4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile (PubChem CID 15390071) has the molecular formula C18H15ClN4 and a molecular weight of 322.80 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile
PubChem CID15390071
Molecular FormulaC18H15ClN4
Molecular Weight322.80 g/mol
Exact Mass322.10
IUPAC Name4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile
SMILESN#CC(CCc1ccc(Cl)cc1)(c1ccccc1)n1cncn1
InChIInChI=1S/C18H15ClN4/c19-17-8-6-15(7-9-17)10-11-18(12-20,23-14-21-13-22-23)16-4-2-1-3-5-16/h1-9,13-14H,10-11H2
InChIKeyOJPBVQBYQYZBHO-UHFFFAOYSA-N
XLogP3.83
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile (CID 15390071) is 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile is N#CC(CCc1ccc(Cl)cc1)(c1ccccc1)n1cncn1.
What is the InChIKey of 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile?
The InChIKey is OJPBVQBYQYZBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4/c19-17-8-6-15(7-9-17)10-11-18(12-20,23-14-21-13-22-23)16-4-2-1-3-5-16/h1-9,13-14H,10-11H2.
What are the key properties of 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile?
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile has a molecular weight of 322.80 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile is sourced from PubChem (CID 15390071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).