5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid

C14H18N4O3 — CID 82208546

IUPAC5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)nnn2CC(C)C)cc1N
InChIInChI=1S/C14H18N4O3/c1-8(2)7-18-13(12(14(19)20)16-17-18)9-4-5-11(21-3)10(15)6-9/h4-6,8H,7,15H2,1-3H3,(H,19,20)
InChIKeyCHEPYEMNHZVSKN-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.89
Rot. Bonds5

About 5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid

5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 82208546) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID82208546
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)nnn2CC(C)C)cc1N
InChIInChI=1S/C14H18N4O3/c1-8(2)7-18-13(12(14(19)20)16-17-18)9-4-5-11(21-3)10(15)6-9/h4-6,8H,7,15H2,1-3H3,(H,19,20)
InChIKeyCHEPYEMNHZVSKN-UHFFFAOYSA-N
XLogP1.89
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.89
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

5-(3-amino-4-methoxyphenyl)-1-prop-2-enyltriazole-4-carboxylic acid
CID 82204462
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-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid
CID 102642998
1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone
CID 82208841
3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
CID 84761138
5-(3-amino-4-methylphenyl)-1-(3-carboxypropyl)triazole-4-carboxylic acid
CID 82211990
5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid
CID 102643024
1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 82210196
2-[5-(3-amino-4-methoxyphenyl)tetrazol-2-yl]acetamide
CID 43831132
5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
CID 82204875

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid (CID 82208546) is 5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid is COc1ccc(-c2c(C(=O)O)nnn2CC(C)C)cc1N.
What is the InChIKey of 5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is CHEPYEMNHZVSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-8(2)7-18-13(12(14(19)20)16-17-18)9-4-5-11(21-3)10(15)6-9/h4-6,8H,7,15H2,1-3H3,(H,19,20).
What are the key properties of 5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid?
5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 1.89, 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-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82208546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).