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

C6H9N3O2 — CID 3162906

IUPAC2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESCC(Cn1cncn1)C(=O)O
InChIInChI=1S/C6H9N3O2/c1-5(6(10)11)2-9-4-7-3-8-9/h3-5H,2H2,1H3,(H,10,11)
InChIKeyOVRXBUIJPGFSBE-UHFFFAOYSA-N
MW155.16 g/mol
LogP-0.00
Rot. Bonds3

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

2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid (PubChem CID 3162906) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid
PubChem CID3162906
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESCC(Cn1cncn1)C(=O)O
InChIInChI=1S/C6H9N3O2/c1-5(6(10)11)2-9-4-7-3-8-9/h3-5H,2H2,1H3,(H,10,11)
InChIKeyOVRXBUIJPGFSBE-UHFFFAOYSA-N
XLogP-0.00
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 ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 565945
3-(1H-1,2,3,4-tetrazol-1-yl)propanoic acid
CID 1273034
Triazole pyruvic acid
CID 138394751
methyl 3-(1H-1,2,4-triazol-1-yl)propanoate
CID 13568505
2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 2766760
3-[1,2,4]Triazol-1-yl-butyric acid
CID 3159018
3-methyl-2-(1H-1,2,4-triazol-1-yl)butanoic acid
CID 18071754
4-(1H-1,2,4-triazol-1-yl)butanoic acid
CID 3157456
3-(3-amino-1H-1,2,4-triazol-1-yl)propanoic acid
CID 19620639
4-(1H-1,2,4-triazol-1-yl)butanoic acid hydrochloride
CID 53398849
3-(3-bromo-1H-1,2,4-triazol-1-yl)propanoic acid
CID 84685271
3-(3-amino-1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride
CID 90484264

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid (CID 3162906) is 2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid is CC(Cn1cncn1)C(=O)O.
What is the InChIKey of 2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is OVRXBUIJPGFSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-5(6(10)11)2-9-4-7-3-8-9/h3-5H,2H2,1H3,(H,10,11).
What are the key properties of 2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid?
2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 155.16 g/mol, XLogP of -0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 3162906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).