2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one

C13H13ClFN3O2S — CID 4187695

IUPAC2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one
SMILESCC(C)Oc1cc(-n2ncc(=S)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C13H13ClFN3O2S/c1-7(2)20-11-5-10(9(15)4-8(11)14)18-13(19)17(3)12(21)6-16-18/h4-7H,1-3H3
InChIKeyGUNVJHMULJWPLV-UHFFFAOYSA-N
MW329.78 g/mol
LogP2.88
Rot. Bonds3

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

2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one (PubChem CID 4187695) has the molecular formula C13H13ClFN3O2S and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one
PubChem CID4187695
Molecular FormulaC13H13ClFN3O2S
Molecular Weight329.78 g/mol
Exact Mass329.04
IUPAC Name2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one
SMILESCC(C)Oc1cc(-n2ncc(=S)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C13H13ClFN3O2S/c1-7(2)20-11-5-10(9(15)4-8(11)14)18-13(19)17(3)12(21)6-16-18/h4-7H,1-3H3
InChIKeyGUNVJHMULJWPLV-UHFFFAOYSA-N
XLogP2.88
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-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

Related Compounds

2-(4-Chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 13961806
1-[2-Fluoro-4-chloro-5-(propargyloxy)phenyl]-3-methyl-4-(difluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 14625155
2-(4-Chloro-2-fluoro-5-prop-2-enoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 14625157
2-(4-Chloro-2-fluoro-5-phenoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 76309368
2-[4-Chloro-5-(4-chlorophenoxy)-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 76323952
[2-Chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] acetate
CID 76327503
2-[4-Chloro-2-fluoro-5-(4-methoxyphenoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
CID 76331174
2-(4-Chloro-2-fluoro-5-propan-2-yloxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dithione
CID 76334026
4-[4-chloro-2-fluoro-5-(2-propynyloxy)phenyl]-2,6-dimethyl-1,2,4-triazine-3,5(2H,4H)-dione
CID 126549718
2-[4-chloro-2-fluoro-5-(2-propynyloxy)phenyl]-4-methyl-5-thioxo-4,5-dihydro-1,2,4-triazin-3(2H)-one
CID 4658396
2-[4-chloro-2-fluoro-5-(tetrahydro-3-furanyloxy)phenyl]-4-methyl-1,2,4-triazine-3,5(2H,4H)-dione
CID 14652640
2-(4-chloro-2-fluoro-5-isopropoxyphenyl)-4-methyl-2,4,5,6-tetrahydro-3H-1,2,4-triazepin-3-one
CID 56697742

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one?
The IUPAC name of 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one (CID 4187695) is 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one is CC(C)Oc1cc(-n2ncc(=S)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one?
The InChIKey is GUNVJHMULJWPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2S/c1-7(2)20-11-5-10(9(15)4-8(11)14)18-13(19)17(3)12(21)6-16-18/h4-7H,1-3H3.
What are the key properties of 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one?
2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one has a molecular weight of 329.78 g/mol, XLogP of 2.88, 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-propan-2-yloxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazin-3-one is sourced from PubChem (CID 4187695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).