3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid

C6H9N3O2 — CID 62697391

IUPAC3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCn1ncnc1CCC(=O)O
InChIInChI=1S/C6H9N3O2/c1-9-5(7-4-8-9)2-3-6(10)11/h4H,2-3H2,1H3,(H,10,11)
InChIKeyJPTKONHNZQWAJQ-UHFFFAOYSA-N
MW155.16 g/mol
LogP-0.17
Rot. Bonds3

About 3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid

3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 62697391) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
PubChem CID62697391
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCn1ncnc1CCC(=O)O
InChIInChI=1S/C6H9N3O2/c1-9-5(7-4-8-9)2-3-6(10)11/h4H,2-3H2,1H3,(H,10,11)
InChIKeyJPTKONHNZQWAJQ-UHFFFAOYSA-N
XLogP-0.17
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Methyl-4H-1,2,4-triazol-3-yl)propanoic acid
CID 28064739
3-(4H-1,2,4-triazol-3-yl)propanoic acid
CID 57708787
2-(1-methyl-1H-1,2,4-triazol-3-yl)acetic acid
CID 70700275
2-amino-3-(1-methyl-1H-1,2,4-triazol-5-yl)propanoic acid dihydrochloride
CID 145874791
4-(1H-1,2,4-triazol-1-yl)butanoic acid
CID 3157456
4-(4-Methyl-4h-1,2,4-triazol-3-yl)butanoic acid
CID 62692605
sodium 2-(1-methyl-1H-1,2,4-triazol-5-yl)acetate
CID 132351075
sodium 2-(1-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 165979655
2-(4-methyl-4H-1,2,4-triazol-3-yl)acetic acid
CID 54443549
2-(1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62695099
2-amino-3-(1-methyl-1H-1,2,4-triazol-5-yl)propanoic acid
CID 65600698
3-[4-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 83891015

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid (CID 62697391) is 3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid is Cn1ncnc1CCC(=O)O.
What is the InChIKey of 3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is JPTKONHNZQWAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-9-5(7-4-8-9)2-3-6(10)11/h4H,2-3H2,1H3,(H,10,11).
What are the key properties of 3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 155.16 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 62697391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).