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

C24H21ClN4OS2 — CID 16541072

IUPAC2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1
InChIInChI=1S/C24H21ClN4OS2/c1-16-7-13-19(14-8-16)29-23(17-9-11-18(25)12-10-17)27-28-24(29)32-15-22(30)26-20-5-3-4-6-21(20)31-2/h3-14H,15H2,1-2H3,(H,26,30)
InChIKeyXBXKJQRPFWXBOY-UHFFFAOYSA-N
MW481.05 g/mol
LogP6.35
Rot. Bonds7

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

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 16541072) has the molecular formula C24H21ClN4OS2 and a molecular weight of 481.05 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID16541072
Molecular FormulaC24H21ClN4OS2
Molecular Weight481.05 g/mol
Exact Mass480.08
IUPAC Name2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1
InChIInChI=1S/C24H21ClN4OS2/c1-16-7-13-19(14-8-16)29-23(17-9-11-18(25)12-10-17)27-28-24(29)32-15-22(30)26-20-5-3-4-6-21(20)31-2/h3-14H,15H2,1-2H3,(H,26,30)
InChIKeyXBXKJQRPFWXBOY-UHFFFAOYSA-N
XLogP6.35
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.05
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3137074
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 4527537
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 30065106
N-(2-chloro-3-pyridinyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4009100
2-[[5-(4-chlorophenyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126096797
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2045262
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 3899141
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4592301
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126105462
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046564
2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 126114683
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2193891

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide (CID 16541072) is 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is XBXKJQRPFWXBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4OS2/c1-16-7-13-19(14-8-16)29-23(17-9-11-18(25)12-10-17)27-28-24(29)32-15-22(30)26-20-5-3-4-6-21(20)31-2/h3-14H,15H2,1-2H3,(H,26,30).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide?
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 481.05 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 16541072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).