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

C17H14N4O3 — CID 71682011

IUPACmethyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIInChI=1S/C17H14N4O3/c1-24-17(23)11-5-4-6-12(9-11)21-10-15(19-20-21)16(22)13-7-2-3-8-14(13)18/h2-10H,18H2,1H3
InChIKeyKLIYPADIEDQSSM-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.87
Rot. Bonds4

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

methyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate (PubChem CID 71682011) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is methyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate
PubChem CID71682011
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Namemethyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIInChI=1S/C17H14N4O3/c1-24-17(23)11-5-4-6-12(9-11)21-10-15(19-20-21)16(22)13-7-2-3-8-14(13)18/h2-10H,18H2,1H3
InChIKeyKLIYPADIEDQSSM-UHFFFAOYSA-N
XLogP1.87
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.87
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 methyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate (CID 71682011) is methyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate is COC(=O)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1.
What is the InChIKey of methyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate?
The InChIKey is KLIYPADIEDQSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-24-17(23)11-5-4-6-12(9-11)21-10-15(19-20-21)16(22)13-7-2-3-8-14(13)18/h2-10H,18H2,1H3.
What are the key properties of methyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate?
methyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate has a molecular weight of 322.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-aminobenzoyl)triazol-1-yl]benzoate is sourced from PubChem (CID 71682011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).