4-(4-chlorophenyl)-3-methyl-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile

C19H17ClN4 — CID 174427682

IUPAC4-(4-chlorophenyl)-3-methyl-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile
SMILESCC(Cc1ccc(Cl)cc1)C(C#N)(c1ccccc1)n1cncn1
InChIInChI=1S/C19H17ClN4/c1-15(11-16-7-9-18(20)10-8-16)19(12-21,24-14-22-13-23-24)17-5-3-2-4-6-17/h2-10,13-15H,11H2,1H3
InChIKeyLTJSUASDEIPXAM-UHFFFAOYSA-N
MW336.83 g/mol
LogP4.08
Rot. Bonds5

About 4-(4-chlorophenyl)-3-methyl-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile

4-(4-chlorophenyl)-3-methyl-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile (PubChem CID 174427682) has the molecular formula C19H17ClN4 and a molecular weight of 336.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-methyl-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-methyl-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile
PubChem CID174427682
Molecular FormulaC19H17ClN4
Molecular Weight336.83 g/mol
Exact Mass336.11
IUPAC Name4-(4-chlorophenyl)-3-methyl-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile
SMILESCC(Cc1ccc(Cl)cc1)C(C#N)(c1ccccc1)n1cncn1
InChIInChI=1S/C19H17ClN4/c1-15(11-16-7-9-18(20)10-8-16)19(12-21,24-14-22-13-23-24)17-5-3-2-4-6-17/h2-10,13-15H,11H2,1H3
InChIKeyLTJSUASDEIPXAM-UHFFFAOYSA-N
XLogP4.08
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-methyl-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile?
The IUPAC name of 4-(4-chlorophenyl)-3-methyl-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile (CID 174427682) is 4-(4-chlorophenyl)-3-methyl-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-3-methyl-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile?
The canonical SMILES for 4-(4-chlorophenyl)-3-methyl-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile is CC(Cc1ccc(Cl)cc1)C(C#N)(c1ccccc1)n1cncn1.
What is the InChIKey of 4-(4-chlorophenyl)-3-methyl-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile?
The InChIKey is LTJSUASDEIPXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4/c1-15(11-16-7-9-18(20)10-8-16)19(12-21,24-14-22-13-23-24)17-5-3-2-4-6-17/h2-10,13-15H,11H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-3-methyl-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile?
4-(4-chlorophenyl)-3-methyl-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile has a molecular weight of 336.83 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-methyl-2-phenyl-2-(1,2,4-triazol-1-yl)butanenitrile is sourced from PubChem (CID 174427682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).