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

C11H11ClF2N4O3S — CID 141235986

IUPACN-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
SMILESCc1nn(-c2ccc(Cl)c(NS(C)(=O)=O)c2)c(=O)n1C(F)F
InChIInChI=1S/C11H11ClF2N4O3S/c1-6-15-18(11(19)17(6)10(13)14)7-3-4-8(12)9(5-7)16-22(2,20)21/h3-5,10,16H,1-2H3
InChIKeyQTNYHANFDRZLQF-UHFFFAOYSA-N
MW352.75 g/mol
LogP1.76
Rot. Bonds4

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

N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (PubChem CID 141235986) has the molecular formula C11H11ClF2N4O3S and a molecular weight of 352.75 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
PubChem CID141235986
Molecular FormulaC11H11ClF2N4O3S
Molecular Weight352.75 g/mol
Exact Mass352.02
IUPAC NameN-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
SMILESCc1nn(-c2ccc(Cl)c(NS(C)(=O)=O)c2)c(=O)n1C(F)F
InChIInChI=1S/C11H11ClF2N4O3S/c1-6-15-18(11(19)17(6)10(13)14)7-3-4-8(12)9(5-7)16-22(2,20)21/h3-5,10,16H,1-2H3
InChIKeyQTNYHANFDRZLQF-UHFFFAOYSA-N
XLogP1.76
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
CID 141235985
N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;1,3-oxazolidine-2,4-dione
CID 89487907
4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
CID 70135522
1-chloro-N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide
CID 70282930
2-bromo-3,3-dimethyl-N-(2-phenylpropan-2-yl)butanamide;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
CID 70136116
N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 164721331
N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid
CID 89395756
2-[4-chloro-3-(4-nitrophenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 134094412
2-(2-chlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 19371922
2-[4-chloro-3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]isoindole-1,3-dione
CID 24814229
3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
CID 70134835
2-chloro-6-nitro-3-phenoxyaniline;N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
CID 70135628

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (CID 141235986) is N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is Cc1nn(-c2ccc(Cl)c(NS(C)(=O)=O)c2)c(=O)n1C(F)F.
What is the InChIKey of N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The InChIKey is QTNYHANFDRZLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N4O3S/c1-6-15-18(11(19)17(6)10(13)14)7-3-4-8(12)9(5-7)16-22(2,20)21/h3-5,10,16H,1-2H3.
What are the key properties of N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 352.75 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 141235986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).