2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide

C12H10ClF3N4O4S — CID 59887674

IUPAC2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide
SMILESCOS(=O)NC(=O)c1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C12H10ClF3N4O4S/c1-5-17-20(12(22)19(5)11(15)16)9-3-6(7(13)4-8(9)14)10(21)18-25(23)24-2/h3-4,11H,1-2H3,(H,18,21)
InChIKeySNZCTWHUEUEEPD-UHFFFAOYSA-N
MW398.75 g/mol
LogP1.48
Rot. Bonds5

About 2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide

2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide (PubChem CID 59887674) has the molecular formula C12H10ClF3N4O4S and a molecular weight of 398.75 g/mol. Its IUPAC name is 2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide.

Molecular Properties

Compound Name2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide
PubChem CID59887674
Molecular FormulaC12H10ClF3N4O4S
Molecular Weight398.75 g/mol
Exact Mass398.01
IUPAC Name2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide
SMILESCOS(=O)NC(=O)c1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C12H10ClF3N4O4S/c1-5-17-20(12(22)19(5)11(15)16)9-3-6(7(13)4-8(9)14)10(21)18-25(23)24-2/h3-4,11H,1-2H3,(H,18,21)
InChIKeySNZCTWHUEUEEPD-UHFFFAOYSA-N
XLogP1.48
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.75
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide?
The IUPAC name of 2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide (CID 59887674) is 2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide.
What is the SMILES notation for 2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide?
The canonical SMILES for 2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide is COS(=O)NC(=O)c1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide?
The InChIKey is SNZCTWHUEUEEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4O4S/c1-5-17-20(12(22)19(5)11(15)16)9-3-6(7(13)4-8(9)14)10(21)18-25(23)24-2/h3-4,11H,1-2H3,(H,18,21).
What are the key properties of 2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide?
2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide has a molecular weight of 398.75 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-N-methoxysulfinylbenzamide is sourced from PubChem (CID 59887674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).