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

C16H16N4O2S2 — CID 3769559

IUPACN-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide
SMILESCc1ccccc1CSc1n[nH]c(NS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C16H16N4O2S2/c1-12-7-5-6-8-13(12)11-23-16-17-15(18-19-16)20-24(21,22)14-9-3-2-4-10-14/h2-10H,11H2,1H3,(H2,17,18,19,20)
InChIKeySQEQUMCFJAHDQY-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.21
Rot. Bonds6

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

N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide (PubChem CID 3769559) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide
PubChem CID3769559
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC NameN-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide
SMILESCc1ccccc1CSc1n[nH]c(NS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C16H16N4O2S2/c1-12-7-5-6-8-13(12)11-23-16-17-15(18-19-16)20-24(21,22)14-9-3-2-4-10-14/h2-10H,11H2,1H3,(H2,17,18,19,20)
InChIKeySQEQUMCFJAHDQY-UHFFFAOYSA-N
XLogP3.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide?
The IUPAC name of N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide (CID 3769559) is N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide is Cc1ccccc1CSc1n[nH]c(NS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide?
The InChIKey is SQEQUMCFJAHDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-12-7-5-6-8-13(12)11-23-16-17-15(18-19-16)20-24(21,22)14-9-3-2-4-10-14/h2-10H,11H2,1H3,(H2,17,18,19,20).
What are the key properties of N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide?
N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide has a molecular weight of 360.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 3769559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).