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

C15H11F3N4O2S2 — CID 3875811

IUPACN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc(SCc2ccccc2)n[nH]1)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H11F3N4O2S2/c16-10-6-7-11(13(18)12(10)17)26(23,24)22-14-19-15(21-20-14)25-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,19,20,21,22)
InChIKeySNCCBUVYXVDHTG-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.32
Rot. Bonds6

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

N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzenesulfonamide (PubChem CID 3875811) has the molecular formula C15H11F3N4O2S2 and a molecular weight of 400.41 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzenesulfonamide
PubChem CID3875811
Molecular FormulaC15H11F3N4O2S2
Molecular Weight400.41 g/mol
Exact Mass400.03
IUPAC NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nc(SCc2ccccc2)n[nH]1)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H11F3N4O2S2/c16-10-6-7-11(13(18)12(10)17)26(23,24)22-14-19-15(21-20-14)25-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,19,20,21,22)
InChIKeySNCCBUVYXVDHTG-UHFFFAOYSA-N
XLogP3.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzenesulfonamide?
The IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzenesulfonamide (CID 3875811) is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzenesulfonamide.
What is the SMILES notation for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzenesulfonamide?
The canonical SMILES for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzenesulfonamide is O=S(=O)(Nc1nc(SCc2ccccc2)n[nH]1)c1ccc(F)c(F)c1F.
What is the InChIKey of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzenesulfonamide?
The InChIKey is SNCCBUVYXVDHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2S2/c16-10-6-7-11(13(18)12(10)17)26(23,24)22-14-19-15(21-20-14)25-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,19,20,21,22).
What are the key properties of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzenesulfonamide?
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4-trifluorobenzenesulfonamide has a molecular weight of 400.41 g/mol, XLogP of 3.32, 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)-2,3,4-trifluorobenzenesulfonamide is sourced from PubChem (CID 3875811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).