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

C10H7ClF3N3O3S — CID 18981049

IUPAC4-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonyl chloride
SMILESCc1nn(-c2ccc(S(=O)(=O)Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C10H7ClF3N3O3S/c1-5-15-17(10(18)16(5)9(13)14)8-3-2-6(4-7(8)12)21(11,19)20/h2-4,9H,1H3
InChIKeySPOCZYCBWOHQTB-UHFFFAOYSA-N
MW341.70 g/mol
LogP1.80
Rot. Bonds3

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

4-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonyl chloride (PubChem CID 18981049) has the molecular formula C10H7ClF3N3O3S and a molecular weight of 341.70 g/mol. Its IUPAC name is 4-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonyl chloride
PubChem CID18981049
Molecular FormulaC10H7ClF3N3O3S
Molecular Weight341.70 g/mol
Exact Mass340.98
IUPAC Name4-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonyl chloride
SMILESCc1nn(-c2ccc(S(=O)(=O)Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C10H7ClF3N3O3S/c1-5-15-17(10(18)16(5)9(13)14)8-3-2-6(4-7(8)12)21(11,19)20/h2-4,9H,1H3
InChIKeySPOCZYCBWOHQTB-UHFFFAOYSA-N
XLogP1.80
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.70
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonyl chloride?
The IUPAC name of 4-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonyl chloride (CID 18981049) is 4-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 4-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonyl chloride?
The canonical SMILES for 4-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonyl chloride is Cc1nn(-c2ccc(S(=O)(=O)Cl)cc2F)c(=O)n1C(F)F.
What is the InChIKey of 4-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonyl chloride?
The InChIKey is SPOCZYCBWOHQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3O3S/c1-5-15-17(10(18)16(5)9(13)14)8-3-2-6(4-7(8)12)21(11,19)20/h2-4,9H,1H3.
What are the key properties of 4-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonyl chloride?
4-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonyl chloride has a molecular weight of 341.70 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-3-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 18981049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).