2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]-2-methylpent-3-enoic acid

C16H15Cl2F2N3O4 — CID 70393456

IUPAC2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]-2-methylpent-3-enoic acid
SMILESCC=CC(C)(Oc1cc(-n2nc(C)n(C(F)F)c2=O)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C16H15Cl2F2N3O4/c1-4-5-16(3,13(24)25)27-12-7-11(9(17)6-10(12)18)23-15(26)22(14(19)20)8(2)21-23/h4-7,14H,1-3H3,(H,24,25)
InChIKeyXBSJTTPPZAPIRN-UHFFFAOYSA-N
MW422.22 g/mol
LogP3.84
Rot. Bonds6

About 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]-2-methylpent-3-enoic acid

2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]-2-methylpent-3-enoic acid (PubChem CID 70393456) has the molecular formula C16H15Cl2F2N3O4 and a molecular weight of 422.22 g/mol. Its IUPAC name is 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]-2-methylpent-3-enoic acid.

Molecular Properties

Compound Name2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]-2-methylpent-3-enoic acid
PubChem CID70393456
Molecular FormulaC16H15Cl2F2N3O4
Molecular Weight422.22 g/mol
Exact Mass421.04
IUPAC Name2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]-2-methylpent-3-enoic acid
SMILESCC=CC(C)(Oc1cc(-n2nc(C)n(C(F)F)c2=O)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C16H15Cl2F2N3O4/c1-4-5-16(3,13(24)25)27-12-7-11(9(17)6-10(12)18)23-15(26)22(14(19)20)8(2)21-23/h4-7,14H,1-3H3,(H,24,25)
InChIKeyXBSJTTPPZAPIRN-UHFFFAOYSA-N
XLogP3.84
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]-2-methylpent-3-enoic acid?
The IUPAC name of 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]-2-methylpent-3-enoic acid (CID 70393456) is 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]-2-methylpent-3-enoic acid.
What is the SMILES notation for 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]-2-methylpent-3-enoic acid?
The canonical SMILES for 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]-2-methylpent-3-enoic acid is CC=CC(C)(Oc1cc(-n2nc(C)n(C(F)F)c2=O)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]-2-methylpent-3-enoic acid?
The InChIKey is XBSJTTPPZAPIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2F2N3O4/c1-4-5-16(3,13(24)25)27-12-7-11(9(17)6-10(12)18)23-15(26)22(14(19)20)8(2)21-23/h4-7,14H,1-3H3,(H,24,25).
What are the key properties of 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]-2-methylpent-3-enoic acid?
2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]-2-methylpent-3-enoic acid has a molecular weight of 422.22 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]-2-methylpent-3-enoic acid is sourced from PubChem (CID 70393456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).