4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

C18H15ClN4S — CID 2295879

IUPAC4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESN#CCCCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C18H15ClN4S/c19-15-10-8-14(9-11-15)17-21-22-18(24-13-5-4-12-20)23(17)16-6-2-1-3-7-16/h1-3,6-11H,4-5,13H2
InChIKeyNTTTVRKQJLVICT-UHFFFAOYSA-N
MW354.87 g/mol
LogP4.98
Rot. Bonds6

About 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (PubChem CID 2295879) has the molecular formula C18H15ClN4S and a molecular weight of 354.87 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
PubChem CID2295879
Molecular FormulaC18H15ClN4S
Molecular Weight354.87 g/mol
Exact Mass354.07
IUPAC Name4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESN#CCCCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C18H15ClN4S/c19-15-10-8-14(9-11-15)17-21-22-18(24-13-5-4-12-20)23(17)16-6-2-1-3-7-16/h1-3,6-11H,4-5,13H2
InChIKeyNTTTVRKQJLVICT-UHFFFAOYSA-N
XLogP4.98
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The IUPAC name of 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (CID 2295879) is 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is N#CCCCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The InChIKey is NTTTVRKQJLVICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4S/c19-15-10-8-14(9-11-15)17-21-22-18(24-13-5-4-12-20)23(17)16-6-2-1-3-7-16/h1-3,6-11H,4-5,13H2.
What are the key properties of 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile has a molecular weight of 354.87 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 2295879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).