[(Z)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)-3-(2,3,4-trichlorophenyl)prop-2-enyl] acetate

C18H18Cl3N3O4 — CID 12855704

IUPAC[(Z)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)-3-(2,3,4-trichlorophenyl)prop-2-enyl] acetate
SMILESCC(=O)OC(/C(=C/c1ccc(Cl)c(Cl)c1Cl)n1cncn1)C1(C)COCOC1
InChIInChI=1S/C18H18Cl3N3O4/c1-11(25)28-17(18(2)6-26-10-27-7-18)14(24-9-22-8-23-24)5-12-3-4-13(19)16(21)15(12)20/h3-5,8-9,17H,6-7,10H2,1-2H3/b14-5-
InChIKeyOSJJCWVBNJMZTA-RZNTYIFUSA-N
MW446.72 g/mol
LogP4.18
Rot. Bonds5

About [(Z)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)-3-(2,3,4-trichlorophenyl)prop-2-enyl] acetate

[(Z)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)-3-(2,3,4-trichlorophenyl)prop-2-enyl] acetate (PubChem CID 12855704) has the molecular formula C18H18Cl3N3O4 and a molecular weight of 446.72 g/mol. Its IUPAC name is [(Z)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)-3-(2,3,4-trichlorophenyl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)-3-(2,3,4-trichlorophenyl)prop-2-enyl] acetate
PubChem CID12855704
Molecular FormulaC18H18Cl3N3O4
Molecular Weight446.72 g/mol
Exact Mass445.04
IUPAC Name[(Z)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)-3-(2,3,4-trichlorophenyl)prop-2-enyl] acetate
SMILESCC(=O)OC(/C(=C/c1ccc(Cl)c(Cl)c1Cl)n1cncn1)C1(C)COCOC1
InChIInChI=1S/C18H18Cl3N3O4/c1-11(25)28-17(18(2)6-26-10-27-7-18)14(24-9-22-8-23-24)5-12-3-4-13(19)16(21)15(12)20/h3-5,8-9,17H,6-7,10H2,1-2H3/b14-5-
InChIKeyOSJJCWVBNJMZTA-RZNTYIFUSA-N
XLogP4.18
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.72
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)-3-(2,3,4-trichlorophenyl)prop-2-enyl] acetate?
The IUPAC name of [(Z)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)-3-(2,3,4-trichlorophenyl)prop-2-enyl] acetate (CID 12855704) is [(Z)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)-3-(2,3,4-trichlorophenyl)prop-2-enyl] acetate.
What is the SMILES notation for [(Z)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)-3-(2,3,4-trichlorophenyl)prop-2-enyl] acetate?
The canonical SMILES for [(Z)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)-3-(2,3,4-trichlorophenyl)prop-2-enyl] acetate is CC(=O)OC(/C(=C/c1ccc(Cl)c(Cl)c1Cl)n1cncn1)C1(C)COCOC1.
What is the InChIKey of [(Z)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)-3-(2,3,4-trichlorophenyl)prop-2-enyl] acetate?
The InChIKey is OSJJCWVBNJMZTA-RZNTYIFUSA-N. The full InChI is InChI=1S/C18H18Cl3N3O4/c1-11(25)28-17(18(2)6-26-10-27-7-18)14(24-9-22-8-23-24)5-12-3-4-13(19)16(21)15(12)20/h3-5,8-9,17H,6-7,10H2,1-2H3/b14-5-.
What are the key properties of [(Z)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)-3-(2,3,4-trichlorophenyl)prop-2-enyl] acetate?
[(Z)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)-3-(2,3,4-trichlorophenyl)prop-2-enyl] acetate has a molecular weight of 446.72 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)-3-(2,3,4-trichlorophenyl)prop-2-enyl] acetate is sourced from PubChem (CID 12855704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).