N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide

C12H10F3N5O3S — CID 22597330

IUPACN-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide
SMILESCn1c(C(F)F)nn(-c2cc(NS(C)(=O)=O)c(C#N)cc2F)c1=O
InChIInChI=1S/C12H10F3N5O3S/c1-19-11(10(14)15)17-20(12(19)21)9-4-8(18-24(2,22)23)6(5-16)3-7(9)13/h3-4,10,18H,1-2H3
InChIKeyQVJUQOJYAQWGGO-UHFFFAOYSA-N
MW361.31 g/mol
LogP0.89
Rot. Bonds4

About N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide

N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide (PubChem CID 22597330) has the molecular formula C12H10F3N5O3S and a molecular weight of 361.31 g/mol. Its IUPAC name is N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide
PubChem CID22597330
Molecular FormulaC12H10F3N5O3S
Molecular Weight361.31 g/mol
Exact Mass361.05
IUPAC NameN-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide
SMILESCn1c(C(F)F)nn(-c2cc(NS(C)(=O)=O)c(C#N)cc2F)c1=O
InChIInChI=1S/C12H10F3N5O3S/c1-19-11(10(14)15)17-20(12(19)21)9-4-8(18-24(2,22)23)6(5-16)3-7(9)13/h3-4,10,18H,1-2H3
InChIKeyQVJUQOJYAQWGGO-UHFFFAOYSA-N
XLogP0.89
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide (CID 22597330) is N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide is Cn1c(C(F)F)nn(-c2cc(NS(C)(=O)=O)c(C#N)cc2F)c1=O.
What is the InChIKey of N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide?
The InChIKey is QVJUQOJYAQWGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O3S/c1-19-11(10(14)15)17-20(12(19)21)9-4-8(18-24(2,22)23)6(5-16)3-7(9)13/h3-4,10,18H,1-2H3.
What are the key properties of N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide?
N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide has a molecular weight of 361.31 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 22597330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).