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

C24H18ClN5OS2 — CID 30065106

IUPAC2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H18ClN5OS2/c25-18-10-12-19(13-11-18)30-23(17-6-2-1-3-7-17)28-29-24(30)33-16-22(31)27-20-8-4-5-9-21(20)32-15-14-26/h1-13H,15-16H2,(H,27,31)
InChIKeyWDUQXJZWRNLLFS-UHFFFAOYSA-N
MW492.03 g/mol
LogP5.93
Rot. Bonds8

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

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide (PubChem CID 30065106) has the molecular formula C24H18ClN5OS2 and a molecular weight of 492.03 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
PubChem CID30065106
Molecular FormulaC24H18ClN5OS2
Molecular Weight492.03 g/mol
Exact Mass491.06
IUPAC Name2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
SMILESN#CCSc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C24H18ClN5OS2/c25-18-10-12-19(13-11-18)30-23(17-6-2-1-3-7-17)28-29-24(30)33-16-22(31)27-20-8-4-5-9-21(20)32-15-14-26/h1-13H,15-16H2,(H,27,31)
InChIKeyWDUQXJZWRNLLFS-UHFFFAOYSA-N
XLogP5.93
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.03
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide with MolForge

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Related Compounds

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 16541072
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 22831163
N-(2-cyanophenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2394618
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4782102
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 4527537
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2193891
2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 23906683
N-benzyl-2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126104545
N-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112781741
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4274639
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7988934
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4017321

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide (CID 30065106) is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide is N#CCSc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
The InChIKey is WDUQXJZWRNLLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5OS2/c25-18-10-12-19(13-11-18)30-23(17-6-2-1-3-7-17)28-29-24(30)33-16-22(31)27-20-8-4-5-9-21(20)32-15-14-26/h1-13H,15-16H2,(H,27,31).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide?
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide has a molecular weight of 492.03 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 30065106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).