[2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate

C17H19N3O6 — CID 600107

IUPAC[2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C17H19N3O6/c1-11(21)24-10-16(25-12(2)22)17(26-13(3)23)15-9-20(19-18-15)14-7-5-4-6-8-14/h4-9,16-17H,10H2,1-3H3
InChIKeyOQDPOZSTHZUKIT-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.37
Rot. Bonds7

About [2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate

[2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate (PubChem CID 600107) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is [2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate.

Molecular Properties

Compound Name[2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate
PubChem CID600107
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name[2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C17H19N3O6/c1-11(21)24-10-16(25-12(2)22)17(26-13(3)23)15-9-20(19-18-15)14-7-5-4-6-8-14/h4-9,16-17H,10H2,1-3H3
InChIKeyOQDPOZSTHZUKIT-UHFFFAOYSA-N
XLogP1.37
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate
CID 134835456
[(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
CID 7784701
[2,3-diacetyloxy-3-(3-oxo-2-phenyl-4-phenyldiazenyl-1H-pyrazol-5-yl)propyl] acetate
CID 3841169
[(2S,3S)-3,4-diacetyloxy-2-phenylmethoxybutyl] acetate
CID 10806920
(2S)-2-amino-4-methyl-N-[1-(1-phenyltriazol-4-yl)ethyl]pentanamide
CID 119822438
4-(1-chloroethyl)-1-phenyltriazole
CID 71756176
(2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate
CID 14887016
2-amino-N-[1-(1-phenyltriazol-4-yl)ethyl]pentanamide;hydrochloride
CID 119345704
[(2R,3S,4S)-2,3,4-triacetyloxy-4-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)butyl] acetate
CID 10602969
4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
CID 163044730
[(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate
CID 27059695
(E,4R,5S,6S)-4,5,6,7-tetraacetyloxy-2-benzylhept-2-enoic acid
CID 163044731

Frequently Asked Questions

What is the IUPAC name of [2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate?
The IUPAC name of [2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate (CID 600107) is [2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate.
What is the SMILES notation for [2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate?
The canonical SMILES for [2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of [2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate?
The InChIKey is OQDPOZSTHZUKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-11(21)24-10-16(25-12(2)22)17(26-13(3)23)15-9-20(19-18-15)14-7-5-4-6-8-14/h4-9,16-17H,10H2,1-3H3.
What are the key properties of [2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate?
[2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate has a molecular weight of 361.35 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate is sourced from PubChem (CID 600107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).