N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-fluorobenzenesulfonamide

C15H12ClFN4O2S2 — CID 2815550

IUPACN-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccc(F)cc1
InChIInChI=1S/C15H12ClFN4O2S2/c16-11-3-1-10(2-4-11)9-24-15-18-14(19-20-15)21-25(22,23)13-7-5-12(17)6-8-13/h1-8H,9H2,(H2,18,19,20,21)
InChIKeyAVBUBXLCRJIBOT-UHFFFAOYSA-N
MW398.87 g/mol
LogP3.69
Rot. Bonds6

About N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-fluorobenzenesulfonamide

N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-fluorobenzenesulfonamide (PubChem CID 2815550) has the molecular formula C15H12ClFN4O2S2 and a molecular weight of 398.87 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-fluorobenzenesulfonamide
PubChem CID2815550
Molecular FormulaC15H12ClFN4O2S2
Molecular Weight398.87 g/mol
Exact Mass398.01
IUPAC NameN-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccc(F)cc1
InChIInChI=1S/C15H12ClFN4O2S2/c16-11-3-1-10(2-4-11)9-24-15-18-14(19-20-15)21-25(22,23)13-7-5-12(17)6-8-13/h1-8H,9H2,(H2,18,19,20,21)
InChIKeyAVBUBXLCRJIBOT-UHFFFAOYSA-N
XLogP3.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-fluorobenzenesulfonamide (CID 2815550) is N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccc(F)cc1.
What is the InChIKey of N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-fluorobenzenesulfonamide?
The InChIKey is AVBUBXLCRJIBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O2S2/c16-11-3-1-10(2-4-11)9-24-15-18-14(19-20-15)21-25(22,23)13-7-5-12(17)6-8-13/h1-8H,9H2,(H2,18,19,20,21).
What are the key properties of N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-fluorobenzenesulfonamide?
N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-fluorobenzenesulfonamide has a molecular weight of 398.87 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 2815550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).