5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid

C13H14N4O3 — CID 82204462

IUPAC5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid
SMILESC=CCn1nnc(C(=O)O)c1-c1ccc(OC)c(N)c1
InChIInChI=1S/C13H14N4O3/c1-3-6-17-12(11(13(18)19)15-16-17)8-4-5-10(20-2)9(14)7-8/h3-5,7H,1,6,14H2,2H3,(H,18,19)
InChIKeyYJSYDNZTMYZMBG-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.42
Rot. Bonds5

About 5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid

5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid (PubChem CID 82204462) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid
PubChem CID82204462
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid
SMILESC=CCn1nnc(C(=O)O)c1-c1ccc(OC)c(N)c1
InChIInChI=1S/C13H14N4O3/c1-3-6-17-12(11(13(18)19)15-16-17)8-4-5-10(20-2)9(14)7-8/h3-5,7H,1,6,14H2,2H3,(H,18,19)
InChIKeyYJSYDNZTMYZMBG-UHFFFAOYSA-N
XLogP1.42
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid
CID 82208546
5-(3-amino-4-ethoxyphenyl)-1-ethyltriazole-4-carboxylic acid
CID 82207202
1-(2-amino-2-oxoethyl)-5-(3-amino-4-propoxyphenyl)triazole-4-carboxylic acid
CID 94935487
5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid
CID 94943980
5-(4-nitrophenyl)-1-prop-2-enyltriazole-4-carboxylic acid
CID 82204453
1-(5-phenyl-1-prop-2-enyltriazol-4-yl)ethanone
CID 82204785
5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid
CID 82211990
2-[5-(3-amino-4-methoxyphenyl)tetrazol-2-yl]acetamide
CID 43831132
1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82209012
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
1-[5-(3-amino-4-methoxyphenyl)-2H-triazol-4-yl]ethanone
CID 96599167

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid?
The IUPAC name of 5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid (CID 82204462) is 5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid is C=CCn1nnc(C(=O)O)c1-c1ccc(OC)c(N)c1.
What is the InChIKey of 5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid?
The InChIKey is YJSYDNZTMYZMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-3-6-17-12(11(13(18)19)15-16-17)8-4-5-10(20-2)9(14)7-8/h3-5,7H,1,6,14H2,2H3,(H,18,19).
What are the key properties of 5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid?
5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid is sourced from PubChem (CID 82204462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).