2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride

C10H6Cl3F2N3O3S — CID 19912199

IUPAC2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride
SMILESCc1nn(-c2cc(S(=O)(=O)Cl)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C10H6Cl3F2N3O3S/c1-4-16-18(10(19)17(4)9(14)15)7-3-8(22(13,20)21)6(12)2-5(7)11/h2-3,9H,1H3
InChIKeyMUBHAEIKKPUIDD-UHFFFAOYSA-N
MW392.60 g/mol
LogP2.97
Rot. Bonds3

About 2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride

2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride (PubChem CID 19912199) has the molecular formula C10H6Cl3F2N3O3S and a molecular weight of 392.60 g/mol. Its IUPAC name is 2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride
PubChem CID19912199
Molecular FormulaC10H6Cl3F2N3O3S
Molecular Weight392.60 g/mol
Exact Mass390.92
IUPAC Name2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride
SMILESCc1nn(-c2cc(S(=O)(=O)Cl)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C10H6Cl3F2N3O3S/c1-4-16-18(10(19)17(4)9(14)15)7-3-8(22(13,20)21)6(12)2-5(7)11/h2-3,9H,1H3
InChIKeyMUBHAEIKKPUIDD-UHFFFAOYSA-N
XLogP2.97
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.60
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The IUPAC name of 2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride (CID 19912199) is 2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride.
What is the SMILES notation for 2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The canonical SMILES for 2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride is Cc1nn(-c2cc(S(=O)(=O)Cl)c(Cl)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of 2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The InChIKey is MUBHAEIKKPUIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl3F2N3O3S/c1-4-16-18(10(19)17(4)9(14)15)7-3-8(22(13,20)21)6(12)2-5(7)11/h2-3,9H,1H3.
What are the key properties of 2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride has a molecular weight of 392.60 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]benzenesulfonyl chloride is sourced from PubChem (CID 19912199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).