3-[5-(benzoyloxymethyl)-3-benzyltriazol-4-yl]prop-2-ynyl benzoate

C27H21N3O4 — CID 16745952

IUPAC3-[5-(benzoyloxymethyl)-3-benzyltriazol-4-yl]prop-2-ynyl benzoate
SMILESO=C(OCC#Cc1c(COC(=O)c2ccccc2)nnn1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H21N3O4/c31-26(22-13-6-2-7-14-22)33-18-10-17-25-24(20-34-27(32)23-15-8-3-9-16-23)28-29-30(25)19-21-11-4-1-5-12-21/h1-9,11-16H,18-20H2
InChIKeyPMLDNOWBUKGUDZ-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.89
Rot. Bonds7

About 3-[5-(benzoyloxymethyl)-3-benzyltriazol-4-yl]prop-2-ynyl benzoate

3-[5-(benzoyloxymethyl)-3-benzyltriazol-4-yl]prop-2-ynyl benzoate (PubChem CID 16745952) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-[5-(benzoyloxymethyl)-3-benzyltriazol-4-yl]prop-2-ynyl benzoate.

Molecular Properties

Compound Name3-[5-(benzoyloxymethyl)-3-benzyltriazol-4-yl]prop-2-ynyl benzoate
PubChem CID16745952
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Name3-[5-(benzoyloxymethyl)-3-benzyltriazol-4-yl]prop-2-ynyl benzoate
SMILESO=C(OCC#Cc1c(COC(=O)c2ccccc2)nnn1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H21N3O4/c31-26(22-13-6-2-7-14-22)33-18-10-17-25-24(20-34-27(32)23-15-8-3-9-16-23)28-29-30(25)19-21-11-4-1-5-12-21/h1-9,11-16H,18-20H2
InChIKeyPMLDNOWBUKGUDZ-UHFFFAOYSA-N
XLogP3.89
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-(benzoyloxymethyl)-3-benzyltriazol-4-yl]prop-2-ynyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzoyloxymethyl)-3-benzyltriazol-4-yl]prop-2-ynyl benzoate?
The IUPAC name of 3-[5-(benzoyloxymethyl)-3-benzyltriazol-4-yl]prop-2-ynyl benzoate (CID 16745952) is 3-[5-(benzoyloxymethyl)-3-benzyltriazol-4-yl]prop-2-ynyl benzoate.
What is the SMILES notation for 3-[5-(benzoyloxymethyl)-3-benzyltriazol-4-yl]prop-2-ynyl benzoate?
The canonical SMILES for 3-[5-(benzoyloxymethyl)-3-benzyltriazol-4-yl]prop-2-ynyl benzoate is O=C(OCC#Cc1c(COC(=O)c2ccccc2)nnn1Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-[5-(benzoyloxymethyl)-3-benzyltriazol-4-yl]prop-2-ynyl benzoate?
The InChIKey is PMLDNOWBUKGUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c31-26(22-13-6-2-7-14-22)33-18-10-17-25-24(20-34-27(32)23-15-8-3-9-16-23)28-29-30(25)19-21-11-4-1-5-12-21/h1-9,11-16H,18-20H2.
What are the key properties of 3-[5-(benzoyloxymethyl)-3-benzyltriazol-4-yl]prop-2-ynyl benzoate?
3-[5-(benzoyloxymethyl)-3-benzyltriazol-4-yl]prop-2-ynyl benzoate has a molecular weight of 451.48 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzoyloxymethyl)-3-benzyltriazol-4-yl]prop-2-ynyl benzoate is sourced from PubChem (CID 16745952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).