3-(6-chloropyridazin-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C7H6ClN5OS — CID 62897336

IUPAC3-(6-chloropyridazin-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2ccc(Cl)nn2)n[nH]c1=O
InChIInChI=1S/C7H6ClN5OS/c1-13-6(14)11-12-7(13)15-5-3-2-4(8)9-10-5/h2-3H,1H3,(H,11,14)
InChIKeyIDMUXCVKXQENEK-UHFFFAOYSA-N
MW243.68 g/mol
LogP0.70
Rot. Bonds2

About 3-(6-chloropyridazin-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-(6-chloropyridazin-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 62897336) has the molecular formula C7H6ClN5OS and a molecular weight of 243.68 g/mol. Its IUPAC name is 3-(6-chloropyridazin-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(6-chloropyridazin-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID62897336
Molecular FormulaC7H6ClN5OS
Molecular Weight243.68 g/mol
Exact Mass243.00
IUPAC Name3-(6-chloropyridazin-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2ccc(Cl)nn2)n[nH]c1=O
InChIInChI=1S/C7H6ClN5OS/c1-13-6(14)11-12-7(13)15-5-3-2-4(8)9-10-5/h2-3H,1H3,(H,11,14)
InChIKeyIDMUXCVKXQENEK-UHFFFAOYSA-N
XLogP0.70
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.68
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(6-chloropyridazin-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-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 3-(6-chloropyridazin-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(6-chloropyridazin-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 62897336) is 3-(6-chloropyridazin-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(6-chloropyridazin-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(6-chloropyridazin-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2ccc(Cl)nn2)n[nH]c1=O.
What is the InChIKey of 3-(6-chloropyridazin-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is IDMUXCVKXQENEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN5OS/c1-13-6(14)11-12-7(13)15-5-3-2-4(8)9-10-5/h2-3H,1H3,(H,11,14).
What are the key properties of 3-(6-chloropyridazin-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(6-chloropyridazin-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 243.68 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyridazin-3-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62897336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).