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

C11H11N3O3 — CID 43652213

IUPAC1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCOc1cccc(-n2nc(C(=O)O)nc2C)c1
InChIInChI=1S/C11H11N3O3/c1-7-12-10(11(15)16)13-14(7)8-4-3-5-9(6-8)17-2/h3-6H,1-2H3,(H,15,16)
InChIKeySXFLLGMZHFWQPE-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.28
Rot. Bonds3

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

1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 43652213) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
PubChem CID43652213
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
SMILESCOc1cccc(-n2nc(C(=O)O)nc2C)c1
InChIInChI=1S/C11H11N3O3/c1-7-12-10(11(15)16)13-14(7)8-4-3-5-9(6-8)17-2/h3-6H,1-2H3,(H,15,16)
InChIKeySXFLLGMZHFWQPE-UHFFFAOYSA-N
XLogP1.28
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-hydroxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 115031139
1-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole-3-carboxylic acid
CID 125457269
1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652270
1-(2-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 71563706
1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652230
N-(3-methoxyphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4849380
5-amino-1-(4-methoxyphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817614
3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
CID 63942671
4-methoxy-1-(3-methoxyphenyl)pyrazole-5-carboxylic acid
CID 117232958
2-[5-methoxy-1-(3-methoxyphenyl)-3-methylpyrazol-4-yl]acetic acid
CID 117124014
1-(3-methoxyphenyl)-5-pentan-3-ylpyrazole-3-carboxylic acid
CID 82361913
2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid
CID 114798749

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid (CID 43652213) is 1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is COc1cccc(-n2nc(C(=O)O)nc2C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is SXFLLGMZHFWQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-7-12-10(11(15)16)13-14(7)8-4-3-5-9(6-8)17-2/h3-6H,1-2H3,(H,15,16).
What are the key properties of 1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid?
1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 233.23 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 43652213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).