4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C22H15ClN4S — CID 2218692

IUPAC4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1
InChIInChI=1S/C22H15ClN4S/c23-20-9-5-4-8-19(20)21-25-26-22(27(21)18-6-2-1-3-7-18)28-15-17-12-10-16(14-24)11-13-17/h1-13H,15H2
InChIKeyZBTBMHRHGHXBSV-UHFFFAOYSA-N
MW402.91 g/mol
LogP5.75
Rot. Bonds5

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

4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 2218692) has the molecular formula C22H15ClN4S and a molecular weight of 402.91 g/mol. Its IUPAC name is 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID2218692
Molecular FormulaC22H15ClN4S
Molecular Weight402.91 g/mol
Exact Mass402.07
IUPAC Name4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1
InChIInChI=1S/C22H15ClN4S/c23-20-9-5-4-8-19(20)21-25-26-22(27(21)18-6-2-1-3-7-18)28-15-17-12-10-16(14-24)11-13-17/h1-13H,15H2
InChIKeyZBTBMHRHGHXBSV-UHFFFAOYSA-N
XLogP5.75
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.91
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzylsulfanyl-5-(2-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 2223427
4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2048328
3-(2-chlorophenyl)-5-[(3,5-difluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 7207956
3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42793936
4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 37086464
3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazole
CID 42793937
4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2416712
4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 1435146
4-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 4539172
methyl 3-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 42798870
3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole
CID 16500731
6-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 1265290

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 2218692) is 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1.
What is the InChIKey of 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is ZBTBMHRHGHXBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4S/c23-20-9-5-4-8-19(20)21-25-26-22(27(21)18-6-2-1-3-7-18)28-15-17-12-10-16(14-24)11-13-17/h1-13H,15H2.
What are the key properties of 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 402.91 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 2218692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).