2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide

C25H22Cl2N4OS — CID 4853870

IUPAC2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C25H22Cl2N4OS/c1-16-12-17(2)23(21(27)13-16)28-22(32)15-33-25-30-29-24(19-10-6-7-11-20(19)26)31(25)14-18-8-4-3-5-9-18/h3-13H,14-15H2,1-2H3,(H,28,32)
InChIKeyWRHVWIROBDWEKJ-UHFFFAOYSA-N
MW497.45 g/mol
LogP6.65
Rot. Bonds7

About 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide

2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide (PubChem CID 4853870) has the molecular formula C25H22Cl2N4OS and a molecular weight of 497.45 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
PubChem CID4853870
Molecular FormulaC25H22Cl2N4OS
Molecular Weight497.45 g/mol
Exact Mass496.09
IUPAC Name2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C25H22Cl2N4OS/c1-16-12-17(2)23(21(27)13-16)28-22(32)15-33-25-30-29-24(19-10-6-7-11-20(19)26)31(25)14-18-8-4-3-5-9-18/h3-13H,14-15H2,1-2H3,(H,28,32)
InChIKeyWRHVWIROBDWEKJ-UHFFFAOYSA-N
XLogP6.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.45
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide with MolForge

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Related Compounds

N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784445
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2432345
2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3259018
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
CID 4853858
N-(benzylcarbamoyl)-2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2127911
2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1147300
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2375230
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4240453
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2080823
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2042261
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 24621769
3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 33223774

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide (CID 4853870) is 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)c(Cl)c1.
What is the InChIKey of 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
The InChIKey is WRHVWIROBDWEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4OS/c1-16-12-17(2)23(21(27)13-16)28-22(32)15-33-25-30-29-24(19-10-6-7-11-20(19)26)31(25)14-18-8-4-3-5-9-18/h3-13H,14-15H2,1-2H3,(H,28,32).
What are the key properties of 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide?
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide has a molecular weight of 497.45 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide is sourced from PubChem (CID 4853870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).