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

C17H20N4O3S2 — CID 5007780

IUPAC2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSc1nnc(C2CC2)n1-c1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H20N4O3S2/c22-15(18-13-8-9-26(23,24)11-13)10-25-17-20-19-16(12-6-7-12)21(17)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,18,22)
InChIKeyMHOGJBZZFMWMCC-UHFFFAOYSA-N
MW392.51 g/mol
LogP1.54
Rot. Bonds6

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

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 5007780) has the molecular formula C17H20N4O3S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID5007780
Molecular FormulaC17H20N4O3S2
Molecular Weight392.51 g/mol
Exact Mass392.10
IUPAC Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CSc1nnc(C2CC2)n1-c1ccccc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H20N4O3S2/c22-15(18-13-8-9-26(23,24)11-13)10-25-17-20-19-16(12-6-7-12)21(17)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,18,22)
InChIKeyMHOGJBZZFMWMCC-UHFFFAOYSA-N
XLogP1.54
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide with MolForge

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Related Compounds

3-{2-[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-methylcyclohexyl)urea
CID 134817254
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 855140
2-[(5-Cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2082573
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 2096590
N-cyclopropyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465005
2-[(5-cyclopropyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 857023
N-Cyclohexyl-2-[4-(4-fluoro-phenyl)-5-(methanesulfonylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 645531
N-(4-Acetylamino-phenyl)-2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646379
N-(3-Acetylamino-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 648503
2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-thienylmethyl)acetamide
CID 832346
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2085903
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2532242

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 5007780) is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(CSc1nnc(C2CC2)n1-c1ccccc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is MHOGJBZZFMWMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S2/c22-15(18-13-8-9-26(23,24)11-13)10-25-17-20-19-16(12-6-7-12)21(17)14-4-2-1-3-5-14/h1-5,12-13H,6-11H2,(H,18,22).
What are the key properties of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 392.51 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 5007780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).