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

C17H16N4OS — CID 4638621

IUPACN-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESO=C(NCc1n[nH]c(=S)n1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H16N4OS/c22-16(14-9-5-2-6-10-14)18-11-15-19-20-17(23)21(15)12-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,22)(H,20,23)
InChIKeyLNRUWHZVPZWHHF-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.92
Rot. Bonds5

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

N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 4638621) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID4638621
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC NameN-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESO=C(NCc1n[nH]c(=S)n1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C17H16N4OS/c22-16(14-9-5-2-6-10-14)18-11-15-19-20-17(23)21(15)12-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,22)(H,20,23)
InChIKeyLNRUWHZVPZWHHF-UHFFFAOYSA-N
XLogP2.92
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]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-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 4638621) is N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is O=C(NCc1n[nH]c(=S)n1Cc1ccccc1)c1ccccc1.
What is the InChIKey of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is LNRUWHZVPZWHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-16(14-9-5-2-6-10-14)18-11-15-19-20-17(23)21(15)12-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,22)(H,20,23).
What are the key properties of N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 324.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 4638621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).