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

C12H12Cl2F2N4O5S2 — CID 14625183

IUPACN-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCc1nn(-c2cc(N(S(C)(=O)=O)S(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C12H12Cl2F2N4O5S2/c1-6-17-19(12(21)18(6)11(15)16)9-5-10(8(14)4-7(9)13)20(26(2,22)23)27(3,24)25/h4-5,11H,1-3H3
InChIKeyNBZWPSYPMDMANY-UHFFFAOYSA-N
MW465.29 g/mol
LogP1.77
Rot. Bonds5

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

N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 14625183) has the molecular formula C12H12Cl2F2N4O5S2 and a molecular weight of 465.29 g/mol. Its IUPAC name is N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID14625183
Molecular FormulaC12H12Cl2F2N4O5S2
Molecular Weight465.29 g/mol
Exact Mass463.96
IUPAC NameN-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCc1nn(-c2cc(N(S(C)(=O)=O)S(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C12H12Cl2F2N4O5S2/c1-6-17-19(12(21)18(6)11(15)16)9-5-10(8(14)4-7(9)13)20(26(2,22)23)27(3,24)25/h4-5,11H,1-3H3
InChIKeyNBZWPSYPMDMANY-UHFFFAOYSA-N
XLogP1.77
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide (CID 14625183) is N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide is Cc1nn(-c2cc(N(S(C)(=O)=O)S(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is NBZWPSYPMDMANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2F2N4O5S2/c1-6-17-19(12(21)18(6)11(15)16)9-5-10(8(14)4-7(9)13)20(26(2,22)23)27(3,24)25/h4-5,11H,1-3H3.
What are the key properties of N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 465.29 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 14625183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).