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

C23H18Cl2N4OS — CID 2194923

IUPAC2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)Nc1ccccc1Cl
InChIInChI=1S/C23H18Cl2N4OS/c24-18-12-10-17(11-13-18)22-27-28-23(29(22)14-16-6-2-1-3-7-16)31-15-21(30)26-20-9-5-4-8-19(20)25/h1-13H,14-15H2,(H,26,30)
InChIKeyBJKRTZRVHPNQNK-UHFFFAOYSA-N
MW469.40 g/mol
LogP6.03
Rot. Bonds7

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

2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (PubChem CID 2194923) has the molecular formula C23H18Cl2N4OS and a molecular weight of 469.40 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
PubChem CID2194923
Molecular FormulaC23H18Cl2N4OS
Molecular Weight469.40 g/mol
Exact Mass468.06
IUPAC Name2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)Nc1ccccc1Cl
InChIInChI=1S/C23H18Cl2N4OS/c24-18-12-10-17(11-13-18)22-27-28-23(29(22)14-16-6-2-1-3-7-16)31-15-21(30)26-20-9-5-4-8-19(20)25/h1-13H,14-15H2,(H,26,30)
InChIKeyBJKRTZRVHPNQNK-UHFFFAOYSA-N
XLogP6.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.40
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4853834
N-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide
CID 5135149
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2375230
N-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1092241
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1136092
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1151774
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 35985704
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 16569788
2-[[4-benzyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1147300
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 2044805
2-[[5-(4-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1005540
2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3168253

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (CID 2194923) is 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)Nc1ccccc1Cl.
What is the InChIKey of 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
The InChIKey is BJKRTZRVHPNQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4OS/c24-18-12-10-17(11-13-18)22-27-28-23(29(22)14-16-6-2-1-3-7-16)31-15-21(30)26-20-9-5-4-8-19(20)25/h1-13H,14-15H2,(H,26,30).
What are the key properties of 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide?
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide has a molecular weight of 469.40 g/mol, XLogP of 6.03, 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-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 2194923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).