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

C13H12N4O2S2 — CID 4583452

IUPACN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-2-sulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2ccc3ccccc3c2)n1
InChIInChI=1S/C13H12N4O2S2/c1-20-13-14-12(15-16-13)17-21(18,19)11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3,(H2,14,15,16,17)
InChIKeyBNUKTRSPMCCVDM-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.48
Rot. Bonds4

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

N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-2-sulfonamide (PubChem CID 4583452) 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-2-sulfonamide.

Molecular Properties

Compound NameN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-2-sulfonamide
PubChem CID4583452
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC NameN-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-2-sulfonamide
SMILESCSc1n[nH]c(NS(=O)(=O)c2ccc3ccccc3c2)n1
InChIInChI=1S/C13H12N4O2S2/c1-20-13-14-12(15-16-13)17-21(18,19)11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3,(H2,14,15,16,17)
InChIKeyBNUKTRSPMCCVDM-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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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-2-sulfonamide?
The IUPAC name of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-2-sulfonamide (CID 4583452) is N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-2-sulfonamide.
What is the SMILES notation for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-2-sulfonamide?
The canonical SMILES for N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-2-sulfonamide is CSc1n[nH]c(NS(=O)(=O)c2ccc3ccccc3c2)n1.
What is the InChIKey of N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-2-sulfonamide?
The InChIKey is BNUKTRSPMCCVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c1-20-13-14-12(15-16-13)17-21(18,19)11-7-6-9-4-2-3-5-10(9)8-11/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-2-sulfonamide?
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-2-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-2-sulfonamide is sourced from PubChem (CID 4583452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).