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

C16H16N4O3S2 — CID 5019580

IUPACN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc(SCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C16H16N4O3S2/c1-23-13-7-9-14(10-8-13)25(21,22)20-15-17-16(19-18-15)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,17,18,19,20)
InChIKeyLFQMSJAAIXRTJR-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.91
Rot. Bonds7

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

N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methoxybenzenesulfonamide (PubChem CID 5019580) has the molecular formula C16H16N4O3S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methoxybenzenesulfonamide
PubChem CID5019580
Molecular FormulaC16H16N4O3S2
Molecular Weight376.46 g/mol
Exact Mass376.07
IUPAC NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc(SCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C16H16N4O3S2/c1-23-13-7-9-14(10-8-13)25(21,22)20-15-17-16(19-18-15)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,17,18,19,20)
InChIKeyLFQMSJAAIXRTJR-UHFFFAOYSA-N
XLogP2.91
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methoxybenzenesulfonamide (CID 5019580) is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2nc(SCc3ccccc3)n[nH]2)cc1.
What is the InChIKey of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methoxybenzenesulfonamide?
The InChIKey is LFQMSJAAIXRTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S2/c1-23-13-7-9-14(10-8-13)25(21,22)20-15-17-16(19-18-15)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,17,18,19,20).
What are the key properties of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methoxybenzenesulfonamide?
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methoxybenzenesulfonamide has a molecular weight of 376.46 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 5019580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).