5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid

C16H14N4O3 — CID 94940637

IUPAC5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1ccc(-n2nnc(C(=O)O)c2-c2cccc(N)c2)cc1
InChIInChI=1S/C16H14N4O3/c1-23-13-7-5-12(6-8-13)20-15(14(16(21)22)18-19-20)10-3-2-4-11(17)9-10/h2-9H,17H2,1H3,(H,21,22)
InChIKeyAWFRLXPGEMJFID-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.22
Rot. Bonds4

About 5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid

5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 94940637) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID94940637
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1ccc(-n2nnc(C(=O)O)c2-c2cccc(N)c2)cc1
InChIInChI=1S/C16H14N4O3/c1-23-13-7-5-12(6-8-13)20-15(14(16(21)22)18-19-20)10-3-2-4-11(17)9-10/h2-9H,17H2,1H3,(H,21,22)
InChIKeyAWFRLXPGEMJFID-UHFFFAOYSA-N
XLogP2.22
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.22
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

1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 112707652
5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221255
1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768728
1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768724
5-(4-methoxyphenyl)-1-(3,4,5-trifluorophenyl)triazole-4-carboxylic acid
CID 56768767
1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940424
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
CID 82207563
5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid
CID 82202489
5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid
CID 56768929
5-(3,4-dimethylphenyl)-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 94940470
1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 53335493

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid (CID 94940637) is 5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid is COc1ccc(-n2nnc(C(=O)O)c2-c2cccc(N)c2)cc1.
What is the InChIKey of 5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is AWFRLXPGEMJFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-23-13-7-5-12(6-8-13)20-15(14(16(21)22)18-19-20)10-3-2-4-11(17)9-10/h2-9H,17H2,1H3,(H,21,22).
What are the key properties of 5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid?
5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94940637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).