5-methyl-1-(4-methylphenyl)triazole-4-carboxylic acid

C11H11N3O2 — CID 15399549

IUPAC5-methyl-1-(4-methylphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-n2nnc(C(=O)O)c2C)cc1
InChIInChI=1S/C11H11N3O2/c1-7-3-5-9(6-4-7)14-8(2)10(11(15)16)12-13-14/h3-6H,1-2H3,(H,15,16)
InChIKeyNREIBQOWBHBDHC-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.58
Rot. Bonds2

About 5-methyl-1-(4-methylphenyl)triazole-4-carboxylic acid

5-methyl-1-(4-methylphenyl)triazole-4-carboxylic acid (PubChem CID 15399549) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 5-methyl-1-(4-methylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(4-methylphenyl)triazole-4-carboxylic acid
PubChem CID15399549
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name5-methyl-1-(4-methylphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-n2nnc(C(=O)O)c2C)cc1
InChIInChI=1S/C11H11N3O2/c1-7-3-5-9(6-4-7)14-8(2)10(11(15)16)12-13-14/h3-6H,1-2H3,(H,15,16)
InChIKeyNREIBQOWBHBDHC-UHFFFAOYSA-N
XLogP1.58
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-(4-methylphenyl)triazole-4-carboxylic acid (CID 15399549) is 5-methyl-1-(4-methylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(4-methylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-(4-methylphenyl)triazole-4-carboxylic acid is Cc1ccc(-n2nnc(C(=O)O)c2C)cc1.
What is the InChIKey of 5-methyl-1-(4-methylphenyl)triazole-4-carboxylic acid?
The InChIKey is NREIBQOWBHBDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7-3-5-9(6-4-7)14-8(2)10(11(15)16)12-13-14/h3-6H,1-2H3,(H,15,16).
What are the key properties of 5-methyl-1-(4-methylphenyl)triazole-4-carboxylic acid?
5-methyl-1-(4-methylphenyl)triazole-4-carboxylic acid has a molecular weight of 217.23 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 15399549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).