4-(4-chlorophenyl)-4-oxo-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile

C19H15ClN4O — CID 139594214

IUPAC4-(4-chlorophenyl)-4-oxo-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
SMILESN#CC(CC(=O)c1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1
InChIInChI=1S/C19H15ClN4O/c20-17-8-6-15(7-9-17)18(25)10-19(11-21,12-24-14-22-13-23-24)16-4-2-1-3-5-16/h1-9,13-14H,10,12H2
InChIKeyAQQYGOKTYQRYOU-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.67
Rot. Bonds6

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

4-(4-chlorophenyl)-4-oxo-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile (PubChem CID 139594214) has the molecular formula C19H15ClN4O and a molecular weight of 350.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-oxo-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-oxo-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
PubChem CID139594214
Molecular FormulaC19H15ClN4O
Molecular Weight350.81 g/mol
Exact Mass350.09
IUPAC Name4-(4-chlorophenyl)-4-oxo-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
SMILESN#CC(CC(=O)c1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1
InChIInChI=1S/C19H15ClN4O/c20-17-8-6-15(7-9-17)18(25)10-19(11-21,12-24-14-22-13-23-24)16-4-2-1-3-5-16/h1-9,13-14H,10,12H2
InChIKeyAQQYGOKTYQRYOU-UHFFFAOYSA-N
XLogP3.67
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-oxo-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile?
The IUPAC name of 4-(4-chlorophenyl)-4-oxo-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile (CID 139594214) is 4-(4-chlorophenyl)-4-oxo-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-4-oxo-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile?
The canonical SMILES for 4-(4-chlorophenyl)-4-oxo-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile is N#CC(CC(=O)c1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1.
What is the InChIKey of 4-(4-chlorophenyl)-4-oxo-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile?
The InChIKey is AQQYGOKTYQRYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O/c20-17-8-6-15(7-9-17)18(25)10-19(11-21,12-24-14-22-13-23-24)16-4-2-1-3-5-16/h1-9,13-14H,10,12H2.
What are the key properties of 4-(4-chlorophenyl)-4-oxo-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile?
4-(4-chlorophenyl)-4-oxo-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile has a molecular weight of 350.81 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-oxo-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile is sourced from PubChem (CID 139594214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).