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

C11H10Cl2F2N4O3S — CID 69346548

IUPAC1,1-dichloro-N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
SMILESCc1nn(-c2cccc(NS(=O)(=O)C(Cl)Cl)c2)c(=O)n1C(F)F
InChIInChI=1S/C11H10Cl2F2N4O3S/c1-6-16-19(11(20)18(6)10(14)15)8-4-2-3-7(5-8)17-23(21,22)9(12)13/h2-5,9-10,17H,1H3
InChIKeyUSLKPBQPSHLFSJ-UHFFFAOYSA-N
MW387.20 g/mol
LogP2.24
Rot. Bonds5

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

1,1-dichloro-N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (PubChem CID 69346548) has the molecular formula C11H10Cl2F2N4O3S and a molecular weight of 387.20 g/mol. Its IUPAC name is 1,1-dichloro-N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1-dichloro-N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
PubChem CID69346548
Molecular FormulaC11H10Cl2F2N4O3S
Molecular Weight387.20 g/mol
Exact Mass385.98
IUPAC Name1,1-dichloro-N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
SMILESCc1nn(-c2cccc(NS(=O)(=O)C(Cl)Cl)c2)c(=O)n1C(F)F
InChIInChI=1S/C11H10Cl2F2N4O3S/c1-6-16-19(11(20)18(6)10(14)15)8-4-2-3-7(5-8)17-23(21,22)9(12)13/h2-5,9-10,17H,1H3
InChIKeyUSLKPBQPSHLFSJ-UHFFFAOYSA-N
XLogP2.24
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.20
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The IUPAC name of 1,1-dichloro-N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide (CID 69346548) is 1,1-dichloro-N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1-dichloro-N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1-dichloro-N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is Cc1nn(-c2cccc(NS(=O)(=O)C(Cl)Cl)c2)c(=O)n1C(F)F.
What is the InChIKey of 1,1-dichloro-N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
The InChIKey is USLKPBQPSHLFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2F2N4O3S/c1-6-16-19(11(20)18(6)10(14)15)8-4-2-3-7(5-8)17-23(21,22)9(12)13/h2-5,9-10,17H,1H3.
What are the key properties of 1,1-dichloro-N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide?
1,1-dichloro-N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 387.20 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-N-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 69346548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).