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

C14H12N4O3 — CID 91676250

IUPAC4-(5-amino-6-methoxybenzotriazol-2-yl)benzoic acid
SMILESCOc1cc2nn(-c3ccc(C(=O)O)cc3)nc2cc1N
InChIInChI=1S/C14H12N4O3/c1-21-13-7-12-11(6-10(13)15)16-18(17-12)9-4-2-8(3-5-9)14(19)20/h2-7H,15H2,1H3,(H,19,20)
InChIKeyODKWGGSLZHQNCL-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.71
Rot. Bonds3

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

4-(5-amino-6-methoxybenzotriazol-2-yl)benzoic acid (PubChem CID 91676250) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-amino-6-methoxybenzotriazol-2-yl)benzoic acid
PubChem CID91676250
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name4-(5-amino-6-methoxybenzotriazol-2-yl)benzoic acid
SMILESCOc1cc2nn(-c3ccc(C(=O)O)cc3)nc2cc1N
InChIInChI=1S/C14H12N4O3/c1-21-13-7-12-11(6-10(13)15)16-18(17-12)9-4-2-8(3-5-9)14(19)20/h2-7H,15H2,1H3,(H,19,20)
InChIKeyODKWGGSLZHQNCL-UHFFFAOYSA-N
XLogP1.71
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.71
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-ethoxybenzotriazol-2-yl)benzoic acid
CID 91676249
ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate
CID 91676258
propan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate
CID 91676255
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
3-(5-amino-6-methylbenzotriazol-2-yl)benzoic acid
CID 28690756
6-bromo-2-(4-methoxyphenyl)benzotriazol-5-amine
CID 891890
3-(5-amino-6-chlorobenzotriazol-2-yl)benzoic acid
CID 28690758
butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate
CID 50879143
(1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine
CID 67865509
1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82513717
3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline
CID 158690022
4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid
CID 94723431

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoic acid?
The IUPAC name of 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoic acid (CID 91676250) is 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoic acid?
The canonical SMILES for 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoic acid is COc1cc2nn(-c3ccc(C(=O)O)cc3)nc2cc1N.
What is the InChIKey of 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoic acid?
The InChIKey is ODKWGGSLZHQNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-21-13-7-12-11(6-10(13)15)16-18(17-12)9-4-2-8(3-5-9)14(19)20/h2-7H,15H2,1H3,(H,19,20).
What are the key properties of 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoic acid?
4-(5-amino-6-methoxybenzotriazol-2-yl)benzoic acid has a molecular weight of 284.28 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoic acid is sourced from PubChem (CID 91676250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).