5-[chloro(difluoro)methyl]-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one

C13H12Cl3F2N3O2 — CID 15611043

IUPAC5-[chloro(difluoro)methyl]-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one
SMILESCC(C)Oc1cc(-n2nc(C(F)(F)Cl)n(C)c2=O)c(Cl)cc1Cl
InChIInChI=1S/C13H12Cl3F2N3O2/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
InChIKeyZEABLRNLXGKSPL-UHFFFAOYSA-N
MW386.61 g/mol
LogP3.95
Rot. Bonds4

About 5-[chloro(difluoro)methyl]-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one

5-[chloro(difluoro)methyl]-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 15611043) has the molecular formula C13H12Cl3F2N3O2 and a molecular weight of 386.61 g/mol. Its IUPAC name is 5-[chloro(difluoro)methyl]-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[chloro(difluoro)methyl]-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID15611043
Molecular FormulaC13H12Cl3F2N3O2
Molecular Weight386.61 g/mol
Exact Mass385.00
IUPAC Name5-[chloro(difluoro)methyl]-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one
SMILESCC(C)Oc1cc(-n2nc(C(F)(F)Cl)n(C)c2=O)c(Cl)cc1Cl
InChIInChI=1S/C13H12Cl3F2N3O2/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
InChIKeyZEABLRNLXGKSPL-UHFFFAOYSA-N
XLogP3.95
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[chloro(difluoro)methyl]-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-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 5-[chloro(difluoro)methyl]-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[chloro(difluoro)methyl]-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one (CID 15611043) is 5-[chloro(difluoro)methyl]-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[chloro(difluoro)methyl]-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[chloro(difluoro)methyl]-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one is CC(C)Oc1cc(-n2nc(C(F)(F)Cl)n(C)c2=O)c(Cl)cc1Cl.
What is the InChIKey of 5-[chloro(difluoro)methyl]-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is ZEABLRNLXGKSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3F2N3O2/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 5-[chloro(difluoro)methyl]-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one?
5-[chloro(difluoro)methyl]-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 386.61 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(difluoro)methyl]-2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 15611043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).