N-(4-benzoyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide

C16H12N4O2S — CID 14454296

IUPACN-(4-benzoyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide
SMILESO=C(Nc1n[nH]c(=S)n1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H12N4O2S/c21-13(11-7-3-1-4-8-11)17-15-18-19-16(23)20(15)14(22)12-9-5-2-6-10-12/h1-10H,(H,19,23)(H,17,18,21)
InChIKeyQQDVLOBKDOIASU-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.88
Rot. Bonds3

About N-(4-benzoyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide

N-(4-benzoyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide (PubChem CID 14454296) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is N-(4-benzoyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound NameN-(4-benzoyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide
PubChem CID14454296
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC NameN-(4-benzoyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide
SMILESO=C(Nc1n[nH]c(=S)n1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H12N4O2S/c21-13(11-7-3-1-4-8-11)17-15-18-19-16(23)20(15)14(22)12-9-5-2-6-10-12/h1-10H,(H,19,23)(H,17,18,21)
InChIKeyQQDVLOBKDOIASU-UHFFFAOYSA-N
XLogP2.88
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-benzoyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-benzoyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of N-(4-benzoyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide (CID 14454296) is N-(4-benzoyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for N-(4-benzoyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for N-(4-benzoyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide is O=C(Nc1n[nH]c(=S)n1C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-(4-benzoyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide?
The InChIKey is QQDVLOBKDOIASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c21-13(11-7-3-1-4-8-11)17-15-18-19-16(23)20(15)14(22)12-9-5-2-6-10-12/h1-10H,(H,19,23)(H,17,18,21).
What are the key properties of N-(4-benzoyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide?
N-(4-benzoyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide has a molecular weight of 324.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzoyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 14454296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).