4-(3,4-dichlorophenyl)-5-sulfanylidene-1,2,4-triazol-3-one

C8H3Cl2N3OS — CID 78294162

IUPAC4-(3,4-dichlorophenyl)-5-sulfanylidene-1,2,4-triazol-3-one
SMILESO=C1N=NC(=S)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H3Cl2N3OS/c9-5-2-1-4(3-6(5)10)13-7(14)11-12-8(13)15/h1-3H
InChIKeyTUUZICBTSITFBI-UHFFFAOYSA-N
MW260.11 g/mol
LogP3.67
Rot. Bonds1

About 4-(3,4-dichlorophenyl)-5-sulfanylidene-1,2,4-triazol-3-one

4-(3,4-dichlorophenyl)-5-sulfanylidene-1,2,4-triazol-3-one (PubChem CID 78294162) has the molecular formula C8H3Cl2N3OS and a molecular weight of 260.11 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-5-sulfanylidene-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-5-sulfanylidene-1,2,4-triazol-3-one
PubChem CID78294162
Molecular FormulaC8H3Cl2N3OS
Molecular Weight260.11 g/mol
Exact Mass258.94
IUPAC Name4-(3,4-dichlorophenyl)-5-sulfanylidene-1,2,4-triazol-3-one
SMILESO=C1N=NC(=S)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H3Cl2N3OS/c9-5-2-1-4(3-6(5)10)13-7(14)11-12-8(13)15/h1-3H
InChIKeyTUUZICBTSITFBI-UHFFFAOYSA-N
XLogP3.67
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3,4-dichlorophenyl)-5-sulfanylidene-1,2,4-triazol-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 4-(3,4-dichlorophenyl)-5-sulfanylidene-1,2,4-triazol-3-one?
The IUPAC name of 4-(3,4-dichlorophenyl)-5-sulfanylidene-1,2,4-triazol-3-one (CID 78294162) is 4-(3,4-dichlorophenyl)-5-sulfanylidene-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-5-sulfanylidene-1,2,4-triazol-3-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)-5-sulfanylidene-1,2,4-triazol-3-one is O=C1N=NC(=S)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-5-sulfanylidene-1,2,4-triazol-3-one?
The InChIKey is TUUZICBTSITFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2N3OS/c9-5-2-1-4(3-6(5)10)13-7(14)11-12-8(13)15/h1-3H.
What are the key properties of 4-(3,4-dichlorophenyl)-5-sulfanylidene-1,2,4-triazol-3-one?
4-(3,4-dichlorophenyl)-5-sulfanylidene-1,2,4-triazol-3-one has a molecular weight of 260.11 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-5-sulfanylidene-1,2,4-triazol-3-one is sourced from PubChem (CID 78294162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).