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

C13H15N3O2 — CID 82478918

IUPAC3-[3-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
SMILESCc1ccc(C)c(-c2n[nH]c(CCC(=O)O)n2)c1
InChIInChI=1S/C13H15N3O2/c1-8-3-4-9(2)10(7-8)13-14-11(15-16-13)5-6-12(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyKSYFMWBEDMQZQK-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.11
Rot. Bonds4

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

3-[3-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]propanoic acid (PubChem CID 82478918) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[3-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
PubChem CID82478918
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[3-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
SMILESCc1ccc(C)c(-c2n[nH]c(CCC(=O)O)n2)c1
InChIInChI=1S/C13H15N3O2/c1-8-3-4-9(2)10(7-8)13-14-11(15-16-13)5-6-12(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyKSYFMWBEDMQZQK-UHFFFAOYSA-N
XLogP2.11
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]propanoic acid (CID 82478918) is 3-[3-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]propanoic acid is Cc1ccc(C)c(-c2n[nH]c(CCC(=O)O)n2)c1.
What is the InChIKey of 3-[3-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The InChIKey is KSYFMWBEDMQZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8-3-4-9(2)10(7-8)13-14-11(15-16-13)5-6-12(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 3-[3-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
3-[3-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]propanoic acid is sourced from PubChem (CID 82478918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).