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

C16H16N4O2S2 — CID 5298636

IUPACN-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCN(Cc1n[nH]c(=S)n1-c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16N4O2S2/c1-19(24(21,22)14-10-6-3-7-11-14)12-15-17-18-16(23)20(15)13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,18,23)
InChIKeyZHDFHHGVSKODGD-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.75
Rot. Bonds5

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

N-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 5298636) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID5298636
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC NameN-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCN(Cc1n[nH]c(=S)n1-c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16N4O2S2/c1-19(24(21,22)14-10-6-3-7-11-14)12-15-17-18-16(23)20(15)13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,18,23)
InChIKeyZHDFHHGVSKODGD-UHFFFAOYSA-N
XLogP2.75
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
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-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 5298636) is N-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is CN(Cc1n[nH]c(=S)n1-c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is ZHDFHHGVSKODGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-19(24(21,22)14-10-6-3-7-11-14)12-15-17-18-16(23)20(15)13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H,18,23).
What are the key properties of N-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
N-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 360.46 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 5298636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).