propyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate

C19H18N4O3 — CID 71682013

IUPACpropyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIInChI=1S/C19H18N4O3/c1-2-10-26-19(25)13-6-5-7-14(11-13)23-12-17(21-22-23)18(24)15-8-3-4-9-16(15)20/h3-9,11-12H,2,10,20H2,1H3
InChIKeyXPFQZUZEVIFWLX-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.65
Rot. Bonds6

About propyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate

propyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate (PubChem CID 71682013) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is propyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate
PubChem CID71682013
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Namepropyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIInChI=1S/C19H18N4O3/c1-2-10-26-19(25)13-6-5-7-14(11-13)23-12-17(21-22-23)18(24)15-8-3-4-9-16(15)20/h3-9,11-12H,2,10,20H2,1H3
InChIKeyXPFQZUZEVIFWLX-UHFFFAOYSA-N
XLogP2.65
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze propyl 3-[4-(2-aminobenzoyl)triazol-1-yl]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 propyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate?
The IUPAC name of propyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate (CID 71682013) is propyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate.
What is the SMILES notation for propyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate?
The canonical SMILES for propyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate is CCCOC(=O)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1.
What is the InChIKey of propyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate?
The InChIKey is XPFQZUZEVIFWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-2-10-26-19(25)13-6-5-7-14(11-13)23-12-17(21-22-23)18(24)15-8-3-4-9-16(15)20/h3-9,11-12H,2,10,20H2,1H3.
What are the key properties of propyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate?
propyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate has a molecular weight of 350.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate is sourced from PubChem (CID 71682013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).