3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid

C14H17N3O2 — CID 82483973

IUPAC3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid
SMILESCc1ccc(C)c(-n2nc(C)nc2CCC(=O)O)c1
InChIInChI=1S/C14H17N3O2/c1-9-4-5-10(2)12(8-9)17-13(6-7-14(18)19)15-11(3)16-17/h4-5,8H,6-7H2,1-3H3,(H,18,19)
InChIKeyJOQOPVZMKOFYEL-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.21
Rot. Bonds4

About 3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid

3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 82483973) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid
PubChem CID82483973
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid
SMILESCc1ccc(C)c(-n2nc(C)nc2CCC(=O)O)c1
InChIInChI=1S/C14H17N3O2/c1-9-4-5-10(2)12(8-9)17-13(6-7-14(18)19)15-11(3)16-17/h4-5,8H,6-7H2,1-3H3,(H,18,19)
InChIKeyJOQOPVZMKOFYEL-UHFFFAOYSA-N
XLogP2.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]methanol
CID 50974728
2-[2-(2,5-dimethylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]acetic acid
CID 82488792
2-[1-(2,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82420431
3-[2-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]propanoic acid
CID 82488789
2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid
CID 62409140
3-[1-(5-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]propanoic acid
CID 82422270
1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 82484998
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid
CID 104538558
3-[2-(2,4-dimethylphenyl)tetrazol-5-yl]propanoic acid
CID 82295196
1-(2,5-dimethylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43154905
4-bromo-1-(2,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 55038033

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid (CID 82483973) is 3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid is Cc1ccc(C)c(-n2nc(C)nc2CCC(=O)O)c1.
What is the InChIKey of 3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is JOQOPVZMKOFYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-4-5-10(2)12(8-9)17-13(6-7-14(18)19)15-11(3)16-17/h4-5,8H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid?
3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 82483973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).