N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C17H22N4O3S2 — CID 5133548

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCCc1ccc(-c2nc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n[nH]2)cc1
InChIInChI=1S/C17H22N4O3S2/c1-3-12-4-6-13(7-5-12)16-18-17(20-19-16)25-10-15(22)21(2)14-8-9-26(23,24)11-14/h4-7,14H,3,8-11H2,1-2H3,(H,18,19,20)
InChIKeyDDBAUYCXRXBQCM-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.77
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 5133548) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID5133548
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCCc1ccc(-c2nc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n[nH]2)cc1
InChIInChI=1S/C17H22N4O3S2/c1-3-12-4-6-13(7-5-12)16-18-17(20-19-16)25-10-15(22)21(2)14-8-9-26(23,24)11-14/h4-7,14H,3,8-11H2,1-2H3,(H,18,19,20)
InChIKeyDDBAUYCXRXBQCM-UHFFFAOYSA-N
XLogP1.77
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 5133548) is N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CCc1ccc(-c2nc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n[nH]2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is DDBAUYCXRXBQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-3-12-4-6-13(7-5-12)16-18-17(20-19-16)25-10-15(22)21(2)14-8-9-26(23,24)11-14/h4-7,14H,3,8-11H2,1-2H3,(H,18,19,20).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 394.52 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 5133548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).