5-fluoro-2-(methanesulfonamido)-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide

C12H11F4N5O3S2 — CID 15240424

IUPAC5-fluoro-2-(methanesulfonamido)-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide
SMILESCn1c(C(F)(F)F)nn(-c2cc(NS(C)(=O)=O)c(C(N)=S)cc2F)c1=O
InChIInChI=1S/C12H11F4N5O3S2/c1-20-10(12(14,15)16)18-21(11(20)22)8-4-7(19-26(2,23)24)5(9(17)25)3-6(8)13/h3-4,19H,1-2H3,(H2,17,25)
InChIKeyGVQAXTCWPHNZLZ-UHFFFAOYSA-N
MW413.38 g/mol
LogP0.73
Rot. Bonds4

About 5-fluoro-2-(methanesulfonamido)-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide

5-fluoro-2-(methanesulfonamido)-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide (PubChem CID 15240424) has the molecular formula C12H11F4N5O3S2 and a molecular weight of 413.38 g/mol. Its IUPAC name is 5-fluoro-2-(methanesulfonamido)-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-(methanesulfonamido)-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide
PubChem CID15240424
Molecular FormulaC12H11F4N5O3S2
Molecular Weight413.38 g/mol
Exact Mass413.02
IUPAC Name5-fluoro-2-(methanesulfonamido)-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide
SMILESCn1c(C(F)(F)F)nn(-c2cc(NS(C)(=O)=O)c(C(N)=S)cc2F)c1=O
InChIInChI=1S/C12H11F4N5O3S2/c1-20-10(12(14,15)16)18-21(11(20)22)8-4-7(19-26(2,23)24)5(9(17)25)3-6(8)13/h3-4,19H,1-2H3,(H2,17,25)
InChIKeyGVQAXTCWPHNZLZ-UHFFFAOYSA-N
XLogP0.73
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(methanesulfonamido)-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-(methanesulfonamido)-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide (CID 15240424) is 5-fluoro-2-(methanesulfonamido)-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-(methanesulfonamido)-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-(methanesulfonamido)-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide is Cn1c(C(F)(F)F)nn(-c2cc(NS(C)(=O)=O)c(C(N)=S)cc2F)c1=O.
What is the InChIKey of 5-fluoro-2-(methanesulfonamido)-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide?
The InChIKey is GVQAXTCWPHNZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N5O3S2/c1-20-10(12(14,15)16)18-21(11(20)22)8-4-7(19-26(2,23)24)5(9(17)25)3-6(8)13/h3-4,19H,1-2H3,(H2,17,25).
What are the key properties of 5-fluoro-2-(methanesulfonamido)-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide?
5-fluoro-2-(methanesulfonamido)-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide has a molecular weight of 413.38 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(methanesulfonamido)-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenecarbothioamide is sourced from PubChem (CID 15240424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).