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

C16H16N4O2S2 — CID 3668624

IUPACN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(SCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C16H16N4O2S2/c1-12-7-9-14(10-8-12)24(21,22)20-15-17-16(19-18-15)23-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,17,18,19,20)
InChIKeyQWDFCVOWWZEKKJ-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.21
Rot. Bonds6

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

N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methylbenzenesulfonamide (PubChem CID 3668624) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methylbenzenesulfonamide
PubChem CID3668624
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(SCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C16H16N4O2S2/c1-12-7-9-14(10-8-12)24(21,22)20-15-17-16(19-18-15)23-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,17,18,19,20)
InChIKeyQWDFCVOWWZEKKJ-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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Related Compounds

N-{5-[(2-methylbenzyl)sulfanyl]-1H-1,2,4-triazol-3-yl}benzenesulfonamide
CID 3769559
3-[(3-phenylpropyl)sulfonyl]-1H-1,2,4-triazol-5-amine
CID 665146
N-{2-[(4-amino-4H-1,2,4-triazol-3-yl)thio]-1,1-dimethylethyl}-4-methylbenzenesulfonamide
CID 975455
N-{5-[(4-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-3-yl}-4-fluorobenzenesulfonamide
CID 2815550
N-{5-[(4-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-3-yl}benzenesulfonamide
CID 2815549
3-(benzylsulfonyl)-1H-1,2,4-triazol-5-amine
CID 2292437
N-(5-amino-1H-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide
CID 13772887
3-(benzylthio)-1-((4-fluorophenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020316
3-(benzylthio)-1-((5-fluoro-2-methylphenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020323
3-fluoro-N-(3-propan-2-ylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 72126338
3-((4-chlorobenzyl)thio)-1-((4-ethylphenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020295
3-((4-chlorobenzyl)thio)-1-((4-methylphenyl)sulfonyl)-5-amino-1H-1,2,4-triazole
CID 146020345

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methylbenzenesulfonamide (CID 3668624) is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methylbenzenesulfonamide is Cc1ccc(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-methylbenzenesulfonamide?
The InChIKey is QWDFCVOWWZEKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-12-7-9-14(10-8-12)24(21,22)20-15-17-16(19-18-15)23-11-13-5-3-2-4-6-13/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-methylbenzenesulfonamide?
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methylbenzenesulfonamide 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-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 3668624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).