[8-(1-methyltriazol-4-yl)-2-phenyloctan-3-yl] acetate

C19H27N3O2 — CID 58481939

IUPAC[8-(1-methyltriazol-4-yl)-2-phenyloctan-3-yl] acetate
SMILESCC(=O)OC(CCCCCc1cn(C)nn1)C(C)c1ccccc1
InChIInChI=1S/C19H27N3O2/c1-15(17-10-6-4-7-11-17)19(24-16(2)23)13-9-5-8-12-18-14-22(3)21-20-18/h4,6-7,10-11,14-15,19H,5,8-9,12-13H2,1-3H3
InChIKeyRQOFHZYQIQDMMF-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.65
Rot. Bonds9

About [8-(1-methyltriazol-4-yl)-2-phenyloctan-3-yl] acetate

[8-(1-methyltriazol-4-yl)-2-phenyloctan-3-yl] acetate (PubChem CID 58481939) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is [8-(1-methyltriazol-4-yl)-2-phenyloctan-3-yl] acetate.

Molecular Properties

Compound Name[8-(1-methyltriazol-4-yl)-2-phenyloctan-3-yl] acetate
PubChem CID58481939
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name[8-(1-methyltriazol-4-yl)-2-phenyloctan-3-yl] acetate
SMILESCC(=O)OC(CCCCCc1cn(C)nn1)C(C)c1ccccc1
InChIInChI=1S/C19H27N3O2/c1-15(17-10-6-4-7-11-17)19(24-16(2)23)13-9-5-8-12-18-14-22(3)21-20-18/h4,6-7,10-11,14-15,19H,5,8-9,12-13H2,1-3H3
InChIKeyRQOFHZYQIQDMMF-UHFFFAOYSA-N
XLogP3.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-(1-methyltriazol-4-yl)-2-phenyloctan-3-yl] acetate?
The IUPAC name of [8-(1-methyltriazol-4-yl)-2-phenyloctan-3-yl] acetate (CID 58481939) is [8-(1-methyltriazol-4-yl)-2-phenyloctan-3-yl] acetate.
What is the SMILES notation for [8-(1-methyltriazol-4-yl)-2-phenyloctan-3-yl] acetate?
The canonical SMILES for [8-(1-methyltriazol-4-yl)-2-phenyloctan-3-yl] acetate is CC(=O)OC(CCCCCc1cn(C)nn1)C(C)c1ccccc1.
What is the InChIKey of [8-(1-methyltriazol-4-yl)-2-phenyloctan-3-yl] acetate?
The InChIKey is RQOFHZYQIQDMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-15(17-10-6-4-7-11-17)19(24-16(2)23)13-9-5-8-12-18-14-22(3)21-20-18/h4,6-7,10-11,14-15,19H,5,8-9,12-13H2,1-3H3.
What are the key properties of [8-(1-methyltriazol-4-yl)-2-phenyloctan-3-yl] acetate?
[8-(1-methyltriazol-4-yl)-2-phenyloctan-3-yl] acetate has a molecular weight of 329.44 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1-methyltriazol-4-yl)-2-phenyloctan-3-yl] acetate is sourced from PubChem (CID 58481939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).