[3-acetyloxy-2-[2-acetyloxy-1-(3-cyano-1,2,4-triazol-1-yl)propoxy]propyl] acetate

C15H20N4O7 — CID 70993935

IUPAC[3-acetyloxy-2-[2-acetyloxy-1-(3-cyano-1,2,4-triazol-1-yl)propoxy]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)OC(C(C)OC(C)=O)n1cnc(C#N)n1
InChIInChI=1S/C15H20N4O7/c1-9(25-12(4)22)15(19-8-17-14(5-16)18-19)26-13(6-23-10(2)20)7-24-11(3)21/h8-9,13,15H,6-7H2,1-4H3
InChIKeyDREJVNYCAKHKIP-UHFFFAOYSA-N
MW368.35 g/mol
LogP0.11
Rot. Bonds9

About [3-acetyloxy-2-[2-acetyloxy-1-(3-cyano-1,2,4-triazol-1-yl)propoxy]propyl] acetate

[3-acetyloxy-2-[2-acetyloxy-1-(3-cyano-1,2,4-triazol-1-yl)propoxy]propyl] acetate (PubChem CID 70993935) has the molecular formula C15H20N4O7 and a molecular weight of 368.35 g/mol. Its IUPAC name is [3-acetyloxy-2-[2-acetyloxy-1-(3-cyano-1,2,4-triazol-1-yl)propoxy]propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[2-acetyloxy-1-(3-cyano-1,2,4-triazol-1-yl)propoxy]propyl] acetate
PubChem CID70993935
Molecular FormulaC15H20N4O7
Molecular Weight368.35 g/mol
Exact Mass368.13
IUPAC Name[3-acetyloxy-2-[2-acetyloxy-1-(3-cyano-1,2,4-triazol-1-yl)propoxy]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)OC(C(C)OC(C)=O)n1cnc(C#N)n1
InChIInChI=1S/C15H20N4O7/c1-9(25-12(4)22)15(19-8-17-14(5-16)18-19)26-13(6-23-10(2)20)7-24-11(3)21/h8-9,13,15H,6-7H2,1-4H3
InChIKeyDREJVNYCAKHKIP-UHFFFAOYSA-N
XLogP0.11
TPSA142.63 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.35
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[2-acetyloxy-1-(3-cyano-1,2,4-triazol-1-yl)propoxy]propyl] acetate?
The IUPAC name of [3-acetyloxy-2-[2-acetyloxy-1-(3-cyano-1,2,4-triazol-1-yl)propoxy]propyl] acetate (CID 70993935) is [3-acetyloxy-2-[2-acetyloxy-1-(3-cyano-1,2,4-triazol-1-yl)propoxy]propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[2-acetyloxy-1-(3-cyano-1,2,4-triazol-1-yl)propoxy]propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[2-acetyloxy-1-(3-cyano-1,2,4-triazol-1-yl)propoxy]propyl] acetate is CC(=O)OCC(COC(C)=O)OC(C(C)OC(C)=O)n1cnc(C#N)n1.
What is the InChIKey of [3-acetyloxy-2-[2-acetyloxy-1-(3-cyano-1,2,4-triazol-1-yl)propoxy]propyl] acetate?
The InChIKey is DREJVNYCAKHKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O7/c1-9(25-12(4)22)15(19-8-17-14(5-16)18-19)26-13(6-23-10(2)20)7-24-11(3)21/h8-9,13,15H,6-7H2,1-4H3.
What are the key properties of [3-acetyloxy-2-[2-acetyloxy-1-(3-cyano-1,2,4-triazol-1-yl)propoxy]propyl] acetate?
[3-acetyloxy-2-[2-acetyloxy-1-(3-cyano-1,2,4-triazol-1-yl)propoxy]propyl] acetate has a molecular weight of 368.35 g/mol, XLogP of 0.11, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[2-acetyloxy-1-(3-cyano-1,2,4-triazol-1-yl)propoxy]propyl] acetate is sourced from PubChem (CID 70993935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).