3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid

C13H15N3O2 — CID 82198090

IUPAC3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid
SMILESCc1cccc(-n2nnc(CCC(=O)O)c2C)c1
InChIInChI=1S/C13H15N3O2/c1-9-4-3-5-11(8-9)16-10(2)12(14-15-16)6-7-13(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyFOUVOZWYQPMKPL-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.90
Rot. Bonds4

About 3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid

3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid (PubChem CID 82198090) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid
PubChem CID82198090
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid
SMILESCc1cccc(-n2nnc(CCC(=O)O)c2C)c1
InChIInChI=1S/C13H15N3O2/c1-9-4-3-5-11(8-9)16-10(2)12(14-15-16)6-7-13(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyFOUVOZWYQPMKPL-UHFFFAOYSA-N
XLogP1.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid
CID 82197377
3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid
CID 82198813
3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
CID 82196731
3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid
CID 82195620
5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid
CID 82199310
2-[1-(3-methylphenyl)-5-phenyltriazol-4-yl]acetic acid
CID 82198087
3-[ethyl-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]propanoic acid
CID 119191389
[1-(3-ethylphenyl)-5-methyltriazol-4-yl]methanol
CID 94068870
5-chloro-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 84700386
5-butyl-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 82201038
3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82478484
2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 79050329

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid (CID 82198090) is 3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid is Cc1cccc(-n2nnc(CCC(=O)O)c2C)c1.
What is the InChIKey of 3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid?
The InChIKey is FOUVOZWYQPMKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-4-3-5-11(8-9)16-10(2)12(14-15-16)6-7-13(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid?
3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 82198090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).