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

C21H21ClN4O3S2 — CID 4033165

IUPAC2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H21ClN4O3S2/c22-18-9-5-4-8-17(18)20-24-25-21(26(20)12-15-6-2-1-3-7-15)30-13-19(27)23-16-10-11-31(28,29)14-16/h1-9,16H,10-14H2,(H,23,27)
InChIKeyZNWDYKUNPKXHIP-UHFFFAOYSA-N
MW477.01 g/mol
LogP3.04
Rot. Bonds7

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

2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4033165) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4033165
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC Name2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H21ClN4O3S2/c22-18-9-5-4-8-17(18)20-24-25-21(26(20)12-15-6-2-1-3-7-15)30-13-19(27)23-16-10-11-31(28,29)14-16/h1-9,16H,10-14H2,(H,23,27)
InChIKeyZNWDYKUNPKXHIP-UHFFFAOYSA-N
XLogP3.04
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9320670
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601341
2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropylacetamide
CID 1313681
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6601373
2-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxan-4-yl)acetamide
CID 60533441
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2432345
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 98407552
N-(benzylcarbamoyl)-2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2127911
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41152824
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6601326
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 4853870
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide
CID 4853858

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4033165) is 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is ZNWDYKUNPKXHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c22-18-9-5-4-8-17(18)20-24-25-21(26(20)12-15-6-2-1-3-7-15)30-13-19(27)23-16-10-11-31(28,29)14-16/h1-9,16H,10-14H2,(H,23,27).
What are the key properties of 2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 477.01 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4033165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).