2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]propanoyl chloride

C13H10Cl3F2N3O3 — CID 21274218

IUPAC2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]propanoyl chloride
SMILESCc1nn(-c2cc(OC(C)C(=O)Cl)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C13H10Cl3F2N3O3/c1-5(11(16)22)24-10-4-9(7(14)3-8(10)15)21-13(23)20(12(17)18)6(2)19-21/h3-5,12H,1-2H3
InChIKeyVDXMIELDBLRVCN-UHFFFAOYSA-N
MW400.60 g/mol
LogP3.58
Rot. Bonds5

About 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]propanoyl chloride

2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]propanoyl chloride (PubChem CID 21274218) has the molecular formula C13H10Cl3F2N3O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]propanoyl chloride.

Molecular Properties

Compound Name2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]propanoyl chloride
PubChem CID21274218
Molecular FormulaC13H10Cl3F2N3O3
Molecular Weight400.60 g/mol
Exact Mass398.98
IUPAC Name2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]propanoyl chloride
SMILESCc1nn(-c2cc(OC(C)C(=O)Cl)c(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C13H10Cl3F2N3O3/c1-5(11(16)22)24-10-4-9(7(14)3-8(10)15)21-13(23)20(12(17)18)6(2)19-21/h3-5,12H,1-2H3
InChIKeyVDXMIELDBLRVCN-UHFFFAOYSA-N
XLogP3.58
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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]propanoyl chloride?
The IUPAC name of 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]propanoyl chloride (CID 21274218) is 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]propanoyl chloride.
What is the SMILES notation for 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]propanoyl chloride?
The canonical SMILES for 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]propanoyl chloride is Cc1nn(-c2cc(OC(C)C(=O)Cl)c(Cl)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]propanoyl chloride?
The InChIKey is VDXMIELDBLRVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3F2N3O3/c1-5(11(16)22)24-10-4-9(7(14)3-8(10)15)21-13(23)20(12(17)18)6(2)19-21/h3-5,12H,1-2H3.
What are the key properties of 2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]propanoyl chloride?
2-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenoxy]propanoyl chloride has a molecular weight of 400.60 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 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]propanoyl chloride is sourced from PubChem (CID 21274218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).