2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C13H12Cl2F3N3O2 — CID 14853659

IUPAC2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCC(C)Oc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2F3N3O2/c1-6(2)23-10-5-9(7(14)4-8(10)15)21-12(22)20(3)11(19-21)13(16,17)18/h4-6H,1-3H3
InChIKeyZFKPXRCYXFMSPS-UHFFFAOYSA-N
MW370.16 g/mol
LogP3.68
Rot. Bonds3

About 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 14853659) has the molecular formula C13H12Cl2F3N3O2 and a molecular weight of 370.16 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID14853659
Molecular FormulaC13H12Cl2F3N3O2
Molecular Weight370.16 g/mol
Exact Mass369.03
IUPAC Name2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCC(C)Oc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2F3N3O2/c1-6(2)23-10-5-9(7(14)4-8(10)15)21-12(22)20(3)11(19-21)13(16,17)18/h4-6H,1-3H3
InChIKeyZFKPXRCYXFMSPS-UHFFFAOYSA-N
XLogP3.68
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.16
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one with MolForge

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Related Compounds

Oxadiazon
CID 29732
2-(4-Chloro-2-fluoro-5-methoxyphenyl)-4-(difluoromethyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 13961806
Azafenidin
CID 443029
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
1-(2,4-Dichloro-5-methoxyphenyl)-4-methyltetrazol-5-one
CID 14774808
2-(4-chloro-2-fluoro-5-isopropoxyphenyl)-4-methyl-5-thioxo-4,5-dihydro-1,2,4-triazin-3(2H)-one
CID 4187695
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-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 14853659) is 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is CC(C)Oc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is ZFKPXRCYXFMSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F3N3O2/c1-6(2)23-10-5-9(7(14)4-8(10)15)21-12(22)20(3)11(19-21)13(16,17)18/h4-6H,1-3H3.
What are the key properties of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 370.16 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 14853659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).