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

C13H13Cl2F2N3O2 — CID 14392486

IUPAC2-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCC(C)Oc1cc(-n2nc(C(F)F)n(C)c2=O)c(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2F2N3O2/c1-6(2)22-10-5-9(7(14)4-8(10)15)20-13(21)19(3)12(18-20)11(16)17/h4-6,11H,1-3H3
InChIKeyWRDIFKBPLKHCSD-UHFFFAOYSA-N
MW352.17 g/mol
LogP3.60
Rot. Bonds4

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

2-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 14392486) has the molecular formula C13H13Cl2F2N3O2 and a molecular weight of 352.17 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID14392486
Molecular FormulaC13H13Cl2F2N3O2
Molecular Weight352.17 g/mol
Exact Mass351.04
IUPAC Name2-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCC(C)Oc1cc(-n2nc(C(F)F)n(C)c2=O)c(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2F2N3O2/c1-6(2)22-10-5-9(7(14)4-8(10)15)20-13(21)19(3)12(18-20)11(16)17/h4-6,11H,1-3H3
InChIKeyWRDIFKBPLKHCSD-UHFFFAOYSA-N
XLogP3.60
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one (CID 14392486) is 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one is CC(C)Oc1cc(-n2nc(C(F)F)n(C)c2=O)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is WRDIFKBPLKHCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2F2N3O2/c1-6(2)22-10-5-9(7(14)4-8(10)15)20-13(21)19(3)12(18-20)11(16)17/h4-6,11H,1-3H3.
What are the key properties of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one?
2-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 352.17 g/mol, XLogP of 3.60, 4 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)-5-(difluoromethyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 14392486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).