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

C10H10N4O3 — CID 116817614

IUPAC5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)O)nc2N)cc1
InChIInChI=1S/C10H10N4O3/c1-17-7-4-2-6(3-5-7)14-10(11)12-8(13-14)9(15)16/h2-5H,1H3,(H,15,16)(H2,11,12,13)
InChIKeyYYAMPGZSGBVUTM-UHFFFAOYSA-N
MW234.22 g/mol
LogP0.56
Rot. Bonds3

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

5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 116817614) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is 5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID116817614
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Name5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)O)nc2N)cc1
InChIInChI=1S/C10H10N4O3/c1-17-7-4-2-6(3-5-7)14-10(11)12-8(13-14)9(15)16/h2-5H,1H3,(H,15,16)(H2,11,12,13)
InChIKeyYYAMPGZSGBVUTM-UHFFFAOYSA-N
XLogP0.56
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-(4-chlorophenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817604
5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817597
5-amino-1-(3-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817608
3-amino-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 83864095
1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652213
1-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652311
3-amino-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 86280199
2-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 78925514
1-(4-methoxyphenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58975976
3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 18177264
4-methoxy-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 117233112
azepan-1-yl-[1-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 17052391

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid (CID 116817614) is 5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid is COc1ccc(-n2nc(C(=O)O)nc2N)cc1.
What is the InChIKey of 5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is YYAMPGZSGBVUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c1-17-7-4-2-6(3-5-7)14-10(11)12-8(13-14)9(15)16/h2-5H,1H3,(H,15,16)(H2,11,12,13).
What are the key properties of 5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid?
5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 234.22 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 116817614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).