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

C12H14F2N4O5S2 — CID 164721331

IUPACN-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCc1nn(-c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)c(=O)n1C(F)F
InChIInChI=1S/C12H14F2N4O5S2/c1-8-15-17(12(19)16(8)11(13)14)9-5-4-6-10(7-9)18(24(2,20)21)25(3,22)23/h4-7,11H,1-3H3
InChIKeyAIGIXLUZPAZWJA-UHFFFAOYSA-N
MW396.40 g/mol
LogP0.46
Rot. Bonds5

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

N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 164721331) has the molecular formula C12H14F2N4O5S2 and a molecular weight of 396.40 g/mol. Its IUPAC name is N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID164721331
Molecular FormulaC12H14F2N4O5S2
Molecular Weight396.40 g/mol
Exact Mass396.04
IUPAC NameN-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCc1nn(-c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)c(=O)n1C(F)F
InChIInChI=1S/C12H14F2N4O5S2/c1-8-15-17(12(19)16(8)11(13)14)9-5-4-6-10(7-9)18(24(2,20)21)25(3,22)23/h4-7,11H,1-3H3
InChIKeyAIGIXLUZPAZWJA-UHFFFAOYSA-N
XLogP0.46
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide (CID 164721331) is N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide is Cc1nn(-c2cccc(N(S(C)(=O)=O)S(C)(=O)=O)c2)c(=O)n1C(F)F.
What is the InChIKey of N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is AIGIXLUZPAZWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O5S2/c1-8-15-17(12(19)16(8)11(13)14)9-5-4-6-10(7-9)18(24(2,20)21)25(3,22)23/h4-7,11H,1-3H3.
What are the key properties of N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 396.40 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 164721331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).