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

C20H19ClN4O3S2 — CID 6601341

IUPAC2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H19ClN4O3S2/c21-15-8-6-14(7-9-15)19-23-24-20(25(19)17-4-2-1-3-5-17)29-12-18(26)22-16-10-11-30(27,28)13-16/h1-9,16H,10-13H2,(H,22,26)/t16-/m0/s1
InChIKeyZQMMELMJIHNGIN-INIZCTEOSA-N
MW462.98 g/mol
LogP2.98
Rot. Bonds6

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

2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 6601341) has the molecular formula C20H19ClN4O3S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID6601341
Molecular FormulaC20H19ClN4O3S2
Molecular Weight462.98 g/mol
Exact Mass462.06
IUPAC Name2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H19ClN4O3S2/c21-15-8-6-14(7-9-15)19-23-24-20(25(19)17-4-2-1-3-5-17)29-12-18(26)22-16-10-11-30(27,28)13-16/h1-9,16H,10-13H2,(H,22,26)/t16-/m0/s1
InChIKeyZQMMELMJIHNGIN-INIZCTEOSA-N
XLogP2.98
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41001479
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4033165
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-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 112782718
N-[2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568916
4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylbutanamide
CID 42741591
N-(1,1-dioxothiolan-3-yl)-2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4272282
2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40942622
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide
CID 40511112
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7169017

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 6601341) is 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is ZQMMELMJIHNGIN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19ClN4O3S2/c21-15-8-6-14(7-9-15)19-23-24-20(25(19)17-4-2-1-3-5-17)29-12-18(26)22-16-10-11-30(27,28)13-16/h1-9,16H,10-13H2,(H,22,26)/t16-/m0/s1.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 462.98 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 6601341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).