N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide

C15H13FN4O2S2 — CID 3425929

IUPACN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc(SCc2ccccc2)n[nH]1)c1ccc(F)cc1
InChIInChI=1S/C15H13FN4O2S2/c16-12-6-8-13(9-7-12)24(21,22)20-14-17-15(19-18-14)23-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,17,18,19,20)
InChIKeyDASGHJYPMMXCJU-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.04
Rot. Bonds6

About N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide

N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide (PubChem CID 3425929) has the molecular formula C15H13FN4O2S2 and a molecular weight of 364.43 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide
PubChem CID3425929
Molecular FormulaC15H13FN4O2S2
Molecular Weight364.43 g/mol
Exact Mass364.05
IUPAC NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc(SCc2ccccc2)n[nH]1)c1ccc(F)cc1
InChIInChI=1S/C15H13FN4O2S2/c16-12-6-8-13(9-7-12)24(21,22)20-14-17-15(19-18-14)23-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,17,18,19,20)
InChIKeyDASGHJYPMMXCJU-UHFFFAOYSA-N
XLogP3.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide (CID 3425929) is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide is O=S(=O)(Nc1nc(SCc2ccccc2)n[nH]1)c1ccc(F)cc1.
What is the InChIKey of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide?
The InChIKey is DASGHJYPMMXCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2S2/c16-12-6-8-13(9-7-12)24(21,22)20-14-17-15(19-18-14)23-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,17,18,19,20).
What are the key properties of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide?
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide has a molecular weight of 364.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3425929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).