3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid

C6H9N3O3 — CID 136965979

IUPAC3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
SMILESCn1nc(CCC(=O)O)[nH]c1=O
InChIInChI=1S/C6H9N3O3/c1-9-6(12)7-4(8-9)2-3-5(10)11/h2-3H2,1H3,(H,10,11)(H,7,8,12)
InChIKeyVKXMVRNLGUMXGM-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.87
Rot. Bonds3

About 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid

3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 136965979) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
PubChem CID136965979
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
SMILESCn1nc(CCC(=O)O)[nH]c1=O
InChIInChI=1S/C6H9N3O3/c1-9-6(12)7-4(8-9)2-3-5(10)11/h2-3H2,1H3,(H,10,11)(H,7,8,12)
InChIKeyVKXMVRNLGUMXGM-UHFFFAOYSA-N
XLogP-0.87
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-oxo-2,5-dihydro-1H-1,2,4-triazol-3-yl)propanoic acid
CID 135633755
2-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136965956
3-(3-ethyl-5-oxo-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313218
2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136965978
3-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136966030
3-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136982049
3-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136982062
3-(1-cyclobutyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136982166
3-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136982185
3-(1-cyclopentyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136999624

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid (CID 136965979) is 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid is Cn1nc(CCC(=O)O)[nH]c1=O.
What is the InChIKey of 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is VKXMVRNLGUMXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-9-6(12)7-4(8-9)2-3-5(10)11/h2-3H2,1H3,(H,10,11)(H,7,8,12).
What are the key properties of 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid?
3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 171.16 g/mol, XLogP of -0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 136965979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).