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

C11H9Cl2F3N4O3S — CID 70282930

IUPAC1-chloro-N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide
SMILESCc1nn(-c2cc(NS(=O)(=O)CCl)c(Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C11H9Cl2F3N4O3S/c1-5-17-20(11(21)19(5)10(15)16)9-3-8(6(13)2-7(9)14)18-24(22,23)4-12/h2-3,10,18H,4H2,1H3
InChIKeyBSFJYGHPXWWZDF-UHFFFAOYSA-N
MW405.19 g/mol
LogP2.47
Rot. Bonds5

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

1-chloro-N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide (PubChem CID 70282930) has the molecular formula C11H9Cl2F3N4O3S and a molecular weight of 405.19 g/mol. Its IUPAC name is 1-chloro-N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide
PubChem CID70282930
Molecular FormulaC11H9Cl2F3N4O3S
Molecular Weight405.19 g/mol
Exact Mass403.97
IUPAC Name1-chloro-N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide
SMILESCc1nn(-c2cc(NS(=O)(=O)CCl)c(Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C11H9Cl2F3N4O3S/c1-5-17-20(11(21)19(5)10(15)16)9-3-8(6(13)2-7(9)14)18-24(22,23)4-12/h2-3,10,18H,4H2,1H3
InChIKeyBSFJYGHPXWWZDF-UHFFFAOYSA-N
XLogP2.47
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 52.47
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-chloro-N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide?
The IUPAC name of 1-chloro-N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide (CID 70282930) is 1-chloro-N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide.
What is the SMILES notation for 1-chloro-N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide?
The canonical SMILES for 1-chloro-N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide is Cc1nn(-c2cc(NS(=O)(=O)CCl)c(Cl)cc2F)c(=O)n1C(F)F.
What is the InChIKey of 1-chloro-N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide?
The InChIKey is BSFJYGHPXWWZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2F3N4O3S/c1-5-17-20(11(21)19(5)10(15)16)9-3-8(6(13)2-7(9)14)18-24(22,23)4-12/h2-3,10,18H,4H2,1H3.
What are the key properties of 1-chloro-N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide?
1-chloro-N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide has a molecular weight of 405.19 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 70282930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).