[2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxol-4-yl]methyl acetate

C14H14N4O4 — CID 141112251

IUPAC[2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxol-4-yl]methyl acetate
SMILESCC(=O)OCC1=COC(Cn2cncn2)(c2ccccn2)O1
InChIInChI=1S/C14H14N4O4/c1-11(19)20-6-12-7-21-14(22-12,8-18-10-15-9-17-18)13-4-2-3-5-16-13/h2-5,7,9-10H,6,8H2,1H3
InChIKeyZIEONJWPOSKKCR-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.98
Rot. Bonds5

About [2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxol-4-yl]methyl acetate

[2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxol-4-yl]methyl acetate (PubChem CID 141112251) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is [2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxol-4-yl]methyl acetate.

Molecular Properties

Compound Name[2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxol-4-yl]methyl acetate
PubChem CID141112251
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name[2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxol-4-yl]methyl acetate
SMILESCC(=O)OCC1=COC(Cn2cncn2)(c2ccccn2)O1
InChIInChI=1S/C14H14N4O4/c1-11(19)20-6-12-7-21-14(22-12,8-18-10-15-9-17-18)13-4-2-3-5-16-13/h2-5,7,9-10H,6,8H2,1H3
InChIKeyZIEONJWPOSKKCR-UHFFFAOYSA-N
XLogP0.98
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxol-4-yl]methyl acetate?
The IUPAC name of [2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxol-4-yl]methyl acetate (CID 141112251) is [2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxol-4-yl]methyl acetate.
What is the SMILES notation for [2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxol-4-yl]methyl acetate?
The canonical SMILES for [2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxol-4-yl]methyl acetate is CC(=O)OCC1=COC(Cn2cncn2)(c2ccccn2)O1.
What is the InChIKey of [2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxol-4-yl]methyl acetate?
The InChIKey is ZIEONJWPOSKKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-11(19)20-6-12-7-21-14(22-12,8-18-10-15-9-17-18)13-4-2-3-5-16-13/h2-5,7,9-10H,6,8H2,1H3.
What are the key properties of [2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxol-4-yl]methyl acetate?
[2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxol-4-yl]methyl acetate has a molecular weight of 302.29 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxol-4-yl]methyl acetate is sourced from PubChem (CID 141112251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).