6-phenyl-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one

C18H15N5OS — CID 53317872

IUPAC6-phenyl-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one
SMILESO=C1CCC(c2ccccc2)=NN1c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C18H15N5OS/c24-16-12-11-15(13-7-3-1-4-8-13)21-23(16)17-19-20-18(25)22(17)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,25)
InChIKeyYLWUIJLQNQTFHQ-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.46
Rot. Bonds3

About 6-phenyl-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one

6-phenyl-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one (PubChem CID 53317872) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 6-phenyl-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-phenyl-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one
PubChem CID53317872
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name6-phenyl-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one
SMILESO=C1CCC(c2ccccc2)=NN1c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C18H15N5OS/c24-16-12-11-15(13-7-3-1-4-8-13)21-23(16)17-19-20-18(25)22(17)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,25)
InChIKeyYLWUIJLQNQTFHQ-UHFFFAOYSA-N
XLogP3.46
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-phenyl-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one 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 6-phenyl-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-phenyl-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one (CID 53317872) is 6-phenyl-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-phenyl-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-phenyl-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one is O=C1CCC(c2ccccc2)=NN1c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 6-phenyl-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one?
The InChIKey is YLWUIJLQNQTFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c24-16-12-11-15(13-7-3-1-4-8-13)21-23(16)17-19-20-18(25)22(17)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,25).
What are the key properties of 6-phenyl-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one?
6-phenyl-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one has a molecular weight of 349.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 53317872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).