3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol

C16H18FN3O3 — CID 70535546

IUPAC3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol
SMILESCC1(C(O)=C(Cc2ccc(F)cc2)n2cncn2)COCOC1
InChIInChI=1S/C16H18FN3O3/c1-16(7-22-11-23-8-16)15(21)14(20-10-18-9-19-20)6-12-2-4-13(17)5-3-12/h2-5,9-10,21H,6-8,11H2,1H3
InChIKeyHQEZENOUUNDZKZ-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.40
Rot. Bonds4

About 3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol

3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol (PubChem CID 70535546) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol
PubChem CID70535546
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol
SMILESCC1(C(O)=C(Cc2ccc(F)cc2)n2cncn2)COCOC1
InChIInChI=1S/C16H18FN3O3/c1-16(7-22-11-23-8-16)15(21)14(20-10-18-9-19-20)6-12-2-4-13(17)5-3-12/h2-5,9-10,21H,6-8,11H2,1H3
InChIKeyHQEZENOUUNDZKZ-UHFFFAOYSA-N
XLogP2.40
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol?
The IUPAC name of 3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol (CID 70535546) is 3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol?
The canonical SMILES for 3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol is CC1(C(O)=C(Cc2ccc(F)cc2)n2cncn2)COCOC1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol?
The InChIKey is HQEZENOUUNDZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-16(7-22-11-23-8-16)15(21)14(20-10-18-9-19-20)6-12-2-4-13(17)5-3-12/h2-5,9-10,21H,6-8,11H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol?
3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol has a molecular weight of 319.34 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol is sourced from PubChem (CID 70535546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).