1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid

C11H11N3O3 — CID 728316

IUPAC1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid
SMILESCOc1ccc(-n2nnc(C(=O)O)c2C)cc1
InChIInChI=1S/C11H11N3O3/c1-7-10(11(15)16)12-13-14(7)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H,15,16)
InChIKeyIYWFMFVCWDZXMJ-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.28
Rot. Bonds3

About 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid

1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid (PubChem CID 728316) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid
PubChem CID728316
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid
SMILESCOc1ccc(-n2nnc(C(=O)O)c2C)cc1
InChIInChI=1S/C11H11N3O3/c1-7-10(11(15)16)12-13-14(7)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H,15,16)
InChIKeyIYWFMFVCWDZXMJ-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid (CID 728316) is 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid is COc1ccc(-n2nnc(C(=O)O)c2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid?
The InChIKey is IYWFMFVCWDZXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-7-10(11(15)16)12-13-14(7)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H,15,16).
What are the key properties of 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid?
1-(4-methoxyphenyl)-5-methyltriazole-4-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-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 728316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).