N-[1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

C16H16N4O2S2 — CID 3323022

IUPACN-[1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccccc1)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H16N4O2S2/c1-12(19-24(21,22)14-10-6-3-7-11-14)15-17-18-16(23)20(15)13-8-4-2-5-9-13/h2-12,19H,1H3,(H,18,23)
InChIKeyLLQBBESLKILMFG-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.97
Rot. Bonds5

About N-[1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

N-[1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 3323022) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID3323022
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC NameN-[1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccccc1)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H16N4O2S2/c1-12(19-24(21,22)14-10-6-3-7-11-14)15-17-18-16(23)20(15)13-8-4-2-5-9-13/h2-12,19H,1H3,(H,18,23)
InChIKeyLLQBBESLKILMFG-UHFFFAOYSA-N
XLogP2.97
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[4-(4-iodophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 139248554
N-(1-phenylethyl)benzenesulfonamide;hydrochloride
CID 70281153
3-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 676125
N-[4-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
CID 18524127
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 42750529
N-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 18524117
4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 938443
4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 87897432
3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645277
N-[1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 42999040
N-[(1S)-1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 31391944
4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 26435609

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-[1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (CID 3323022) is N-[1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-[1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1ccccc1)c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of N-[1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is LLQBBESLKILMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-12(19-24(21,22)14-10-6-3-7-11-14)15-17-18-16(23)20(15)13-8-4-2-5-9-13/h2-12,19H,1H3,(H,18,23).
What are the key properties of N-[1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
N-[1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 360.46 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 3323022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).