N-methyl-3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide

C9H10N4O2S2 — CID 59657178

IUPACN-methyl-3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-n2cn[nH]c2=S)c1
InChIInChI=1S/C9H10N4O2S2/c1-10-17(14,15)8-4-2-3-7(5-8)13-6-11-12-9(13)16/h2-6,10H,1H3,(H,12,16)
InChIKeyOPGJWBICCNITMF-UHFFFAOYSA-N
MW270.34 g/mol
LogP0.84
Rot. Bonds3

About N-methyl-3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide

N-methyl-3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide (PubChem CID 59657178) has the molecular formula C9H10N4O2S2 and a molecular weight of 270.34 g/mol. Its IUPAC name is N-methyl-3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide
PubChem CID59657178
Molecular FormulaC9H10N4O2S2
Molecular Weight270.34 g/mol
Exact Mass270.02
IUPAC NameN-methyl-3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-n2cn[nH]c2=S)c1
InChIInChI=1S/C9H10N4O2S2/c1-10-17(14,15)8-4-2-3-7(5-8)13-6-11-12-9(13)16/h2-6,10H,1H3,(H,12,16)
InChIKeyOPGJWBICCNITMF-UHFFFAOYSA-N
XLogP0.84
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide?
The IUPAC name of N-methyl-3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide (CID 59657178) is N-methyl-3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide.
What is the SMILES notation for N-methyl-3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide?
The canonical SMILES for N-methyl-3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide is CNS(=O)(=O)c1cccc(-n2cn[nH]c2=S)c1.
What is the InChIKey of N-methyl-3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide?
The InChIKey is OPGJWBICCNITMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S2/c1-10-17(14,15)8-4-2-3-7(5-8)13-6-11-12-9(13)16/h2-6,10H,1H3,(H,12,16).
What are the key properties of N-methyl-3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide?
N-methyl-3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide has a molecular weight of 270.34 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 59657178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).