N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-1-sulfonamide

C13H12N4O2S2 — CID 5016438

IUPACN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-1-sulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2cccc3ccccc23)n1
InChIInChI=1S/C13H12N4O2S2/c1-20-13-14-12(15-16-13)17-21(18,19)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H2,14,15,16,17)
InChIKeyOXTOMXWQIXUMIL-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.48
Rot. Bonds4

About N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-1-sulfonamide

N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-1-sulfonamide (PubChem CID 5016438) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-1-sulfonamide
PubChem CID5016438
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC NameN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-1-sulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2cccc3ccccc23)n1
InChIInChI=1S/C13H12N4O2S2/c1-20-13-14-12(15-16-13)17-21(18,19)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H2,14,15,16,17)
InChIKeyOXTOMXWQIXUMIL-UHFFFAOYSA-N
XLogP2.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.48
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
N-(1H-1,2,4-triazol-5-yl)naphthalene-2-sulfonamide
CID 965236
N-(5-amino-1h-1,2,4-triazol-3-yl)naphthalene-2-sulfonamide
CID 12113225
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-fluorobenzenesulfonamide
CID 3425929
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 3857522
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 5159135
4-butyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 25041410
1-Naphthalen-1-ylsulfonyl-1,2,4-triazole-3,5-diamine
CID 176307824
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-4-phenylbenzenesulfonamide
CID 3276317
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methylbenzenesulfonamide
CID 3668624
3-methyl-N-{5-[(2-methylbenzyl)sulfanyl]-1H-1,2,4-triazol-3-yl}benzenesulfonamide
CID 3745836
N-(1H-1,2,4-triazol-5-yl)naphthalene-1-sulfonamide
CID 3836980

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-1-sulfonamide?
The IUPAC name of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-1-sulfonamide (CID 5016438) is N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-1-sulfonamide.
What is the SMILES notation for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-1-sulfonamide?
The canonical SMILES for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-1-sulfonamide is CSc1n[nH]c(NS(=O)(=O)c2cccc3ccccc23)n1.
What is the InChIKey of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-1-sulfonamide?
The InChIKey is OXTOMXWQIXUMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c1-20-13-14-12(15-16-13)17-21(18,19)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H2,14,15,16,17).
What are the key properties of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-1-sulfonamide?
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-1-sulfonamide has a molecular weight of 320.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-1-sulfonamide is sourced from PubChem (CID 5016438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).