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

C12H12N4O4 — CID 82202489

IUPAC5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid
SMILESCC(C(=O)O)n1nnc(C(=O)O)c1-c1cccc(N)c1
InChIInChI=1S/C12H12N4O4/c1-6(11(17)18)16-10(9(12(19)20)14-15-16)7-3-2-4-8(13)5-7/h2-6H,13H2,1H3,(H,17,18)(H,19,20)
InChIKeyQALMQNGYQITLTM-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.87
Rot. Bonds4

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

5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid (PubChem CID 82202489) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid
PubChem CID82202489
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid
SMILESCC(C(=O)O)n1nnc(C(=O)O)c1-c1cccc(N)c1
InChIInChI=1S/C12H12N4O4/c1-6(11(17)18)16-10(9(12(19)20)14-15-16)7-3-2-4-8(13)5-7/h2-6H,13H2,1H3,(H,17,18)(H,19,20)
InChIKeyQALMQNGYQITLTM-UHFFFAOYSA-N
XLogP0.87
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminophenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxylic acid
CID 82221255
5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 94940637
1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 102645185
2-(6-aminobenzotriazol-1-yl)propanoic acid
CID 83681384
1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202367
ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608
5-(3-chlorophenyl)-1-methyltriazole-4-carboxylic acid
CID 82207586
1-(2-carboxypropan-2-yl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 82211907
1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940424
5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
CID 82207563
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 4764222
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid (CID 82202489) is 5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid is CC(C(=O)O)n1nnc(C(=O)O)c1-c1cccc(N)c1.
What is the InChIKey of 5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid?
The InChIKey is QALMQNGYQITLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-6(11(17)18)16-10(9(12(19)20)14-15-16)7-3-2-4-8(13)5-7/h2-6H,13H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid?
5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82202489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).