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

C18H16N4O3 — CID 71682012

IUPACethyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIInChI=1S/C18H16N4O3/c1-2-25-18(24)12-6-5-7-13(10-12)22-11-16(20-21-22)17(23)14-8-3-4-9-15(14)19/h3-11H,2,19H2,1H3
InChIKeyJSSVSAILWQCWQT-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.26
Rot. Bonds5

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

ethyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate (PubChem CID 71682012) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is ethyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate
PubChem CID71682012
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Nameethyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIInChI=1S/C18H16N4O3/c1-2-25-18(24)12-6-5-7-13(10-12)22-11-16(20-21-22)17(23)14-8-3-4-9-15(14)19/h3-11H,2,19H2,1H3
InChIKeyJSSVSAILWQCWQT-UHFFFAOYSA-N
XLogP2.26
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.26
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate?
The IUPAC name of ethyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate (CID 71682012) is ethyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate is CCOC(=O)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1.
What is the InChIKey of ethyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate?
The InChIKey is JSSVSAILWQCWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-2-25-18(24)12-6-5-7-13(10-12)22-11-16(20-21-22)17(23)14-8-3-4-9-15(14)19/h3-11H,2,19H2,1H3.
What are the key properties of ethyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate?
ethyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate has a molecular weight of 336.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate is sourced from PubChem (CID 71682012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).