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

C16H19FN4O3S2 — CID 4280222

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19FN4O3S2/c1-20(13-7-8-26(23,24)10-13)14(22)9-25-16-19-18-15(21(16)2)11-3-5-12(17)6-4-11/h3-6,13H,7-10H2,1-2H3
InChIKeyAZIYPZPQDRCDPB-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.36
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 4280222) has the molecular formula C16H19FN4O3S2 and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID4280222
Molecular FormulaC16H19FN4O3S2
Molecular Weight398.49 g/mol
Exact Mass398.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19FN4O3S2/c1-20(13-7-8-26(23,24)10-13)14(22)9-25-16-19-18-15(21(16)2)11-3-5-12(17)6-4-11/h3-6,13H,7-10H2,1-2H3
InChIKeyAZIYPZPQDRCDPB-UHFFFAOYSA-N
XLogP1.36
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 4280222) is N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is AZIYPZPQDRCDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3S2/c1-20(13-7-8-26(23,24)10-13)14(22)9-25-16-19-18-15(21(16)2)11-3-5-12(17)6-4-11/h3-6,13H,7-10H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 398.49 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 4280222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).