4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid

C15H14N4O3 — CID 91676249

IUPAC4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid
SMILESCCOc1cc2nn(-c3ccc(C(=O)O)cc3)nc2cc1N
InChIInChI=1S/C15H14N4O3/c1-2-22-14-8-13-12(7-11(14)16)17-19(18-13)10-5-3-9(4-6-10)15(20)21/h3-8H,2,16H2,1H3,(H,20,21)
InChIKeyAFIOWRSWGGOWJC-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.10
Rot. Bonds4

About 4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid

4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid (PubChem CID 91676249) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid
PubChem CID91676249
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid
SMILESCCOc1cc2nn(-c3ccc(C(=O)O)cc3)nc2cc1N
InChIInChI=1S/C15H14N4O3/c1-2-22-14-8-13-12(7-11(14)16)17-19(18-13)10-5-3-9(4-6-10)15(20)21/h3-8H,2,16H2,1H3,(H,20,21)
InChIKeyAFIOWRSWGGOWJC-UHFFFAOYSA-N
XLogP2.10
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(5-amino-6-methoxybenzotriazol-2-yl)benzoic acid
CID 91676250
ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate
CID 91676258
2-(1,3-benzodioxol-5-yl)-6-ethoxybenzotriazol-5-amine
CID 91684222
6-ethoxy-2-naphthalen-1-ylbenzotriazol-5-amine
CID 91676277
4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid
CID 122385640
3-(5-amino-6-methylbenzotriazol-2-yl)benzoic acid
CID 28690756
4-(5-amino-3-ethoxycarbonylpyrazol-1-yl)benzoic acid
CID 59001333
3-ethoxy-4-formylbenzoic acid
CID 21100742
butyl 4-(5-aminobenzotriazol-2-yl)benzoate
CID 50879153
3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid
CID 28690758
4-amino-3-ethoxy-N-methylbenzamide
CID 63357452
4-ethoxy-3-ethynylbenzoic acid
CID 138986371

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid?
The IUPAC name of 4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid (CID 91676249) is 4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid?
The canonical SMILES for 4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid is CCOc1cc2nn(-c3ccc(C(=O)O)cc3)nc2cc1N.
What is the InChIKey of 4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid?
The InChIKey is AFIOWRSWGGOWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-2-22-14-8-13-12(7-11(14)16)17-19(18-13)10-5-3-9(4-6-10)15(20)21/h3-8H,2,16H2,1H3,(H,20,21).
What are the key properties of 4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid?
4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid has a molecular weight of 298.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-6-ethoxybenzotriazol-2-yl)benzoic acid is sourced from PubChem (CID 91676249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).