2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one

C13H9ClFN3O2S — CID 4658396

IUPAC2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one
SMILESC#CCOc1cc(-n2ncc(=S)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C13H9ClFN3O2S/c1-3-4-20-11-6-10(9(15)5-8(11)14)18-13(19)17(2)12(21)7-16-18/h1,5-7H,4H2,2H3
InChIKeyZBAAMQXSSGOBEK-UHFFFAOYSA-N
MW325.75 g/mol
LogP2.10
Rot. Bonds3

About 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one

2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one (PubChem CID 4658396) has the molecular formula C13H9ClFN3O2S and a molecular weight of 325.75 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one
PubChem CID4658396
Molecular FormulaC13H9ClFN3O2S
Molecular Weight325.75 g/mol
Exact Mass325.01
IUPAC Name2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one
SMILESC#CCOc1cc(-n2ncc(=S)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C13H9ClFN3O2S/c1-3-4-20-11-6-10(9(15)5-8(11)14)18-13(19)17(2)12(21)7-16-18/h1,5-7H,4H2,2H3
InChIKeyZBAAMQXSSGOBEK-UHFFFAOYSA-N
XLogP2.10
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-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 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one?
The IUPAC name of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one (CID 4658396) is 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one is C#CCOc1cc(-n2ncc(=S)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one?
The InChIKey is ZBAAMQXSSGOBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O2S/c1-3-4-20-11-6-10(9(15)5-8(11)14)18-13(19)17(2)12(21)7-16-18/h1,5-7H,4H2,2H3.
What are the key properties of 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one?
2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one has a molecular weight of 325.75 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one is sourced from PubChem (CID 4658396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).