3-chloro-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-fluorobenzenesulfonamide

C15H11Cl2FN4O2S — CID 20896505

IUPAC3-chloro-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2ccc(Cl)cc2)n1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11Cl2FN4O2S/c16-11-3-1-10(2-4-11)8-22-9-19-15(20-22)21-25(23,24)12-5-6-14(18)13(17)7-12/h1-7,9H,8H2,(H,20,21)
InChIKeyWTAQYLFGTROYQL-UHFFFAOYSA-N
MW401.25 g/mol
LogP3.57
Rot. Bonds5

About 3-chloro-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-fluorobenzenesulfonamide

3-chloro-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-fluorobenzenesulfonamide (PubChem CID 20896505) has the molecular formula C15H11Cl2FN4O2S and a molecular weight of 401.25 g/mol. Its IUPAC name is 3-chloro-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-fluorobenzenesulfonamide
PubChem CID20896505
Molecular FormulaC15H11Cl2FN4O2S
Molecular Weight401.25 g/mol
Exact Mass400.00
IUPAC Name3-chloro-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2ccc(Cl)cc2)n1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11Cl2FN4O2S/c16-11-3-1-10(2-4-11)8-22-9-19-15(20-22)21-25(23,24)12-5-6-14(18)13(17)7-12/h1-7,9H,8H2,(H,20,21)
InChIKeyWTAQYLFGTROYQL-UHFFFAOYSA-N
XLogP3.57
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-fluorobenzenesulfonamide (CID 20896505) is 3-chloro-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1ncn(Cc2ccc(Cl)cc2)n1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-fluorobenzenesulfonamide?
The InChIKey is WTAQYLFGTROYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN4O2S/c16-11-3-1-10(2-4-11)8-22-9-19-15(20-22)21-25(23,24)12-5-6-14(18)13(17)7-12/h1-7,9H,8H2,(H,20,21).
What are the key properties of 3-chloro-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-fluorobenzenesulfonamide?
3-chloro-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-fluorobenzenesulfonamide has a molecular weight of 401.25 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 20896505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).