2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid

C6H9N3O3 — CID 136965978

IUPAC2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
SMILESCCn1nc(CC(=O)O)[nH]c1=O
InChIInChI=1S/C6H9N3O3/c1-2-9-6(12)7-4(8-9)3-5(10)11/h2-3H2,1H3,(H,10,11)(H,7,8,12)
InChIKeyLYVACKPXTXOAJR-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.78
Rot. Bonds3

About 2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid

2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid (PubChem CID 136965978) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is 2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
PubChem CID136965978
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
SMILESCCn1nc(CC(=O)O)[nH]c1=O
InChIInChI=1S/C6H9N3O3/c1-2-9-6(12)7-4(8-9)3-5(10)11/h2-3H2,1H3,(H,10,11)(H,7,8,12)
InChIKeyLYVACKPXTXOAJR-UHFFFAOYSA-N
XLogP-0.78
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 ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-oxo-3-(trifluoromethyl)-4H-1,2,4-triazol-1-yl]propanoic acid
CID 136313324
2-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136965956
3-(3,4-Diethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)propanoic acid
CID 45095113
2-(3-ethyl-5-oxo-4H-1,2,4-triazol-1-yl)acetic acid
CID 136313191
3-(3-methyl-5-oxo-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313192
3-(3-ethyl-5-oxo-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313218
3-(3-cyclopropyl-5-oxo-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313246
3-(5-oxo-3-propan-2-yl-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313252
3-(3-cyclobutyl-5-oxo-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313286
3-(3-tert-butyl-5-oxo-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313288
2-ethyl-5-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 136965958
3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136965979

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid?
The IUPAC name of 2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid (CID 136965978) is 2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid?
The canonical SMILES for 2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid is CCn1nc(CC(=O)O)[nH]c1=O.
What is the InChIKey of 2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid?
The InChIKey is LYVACKPXTXOAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-2-9-6(12)7-4(8-9)3-5(10)11/h2-3H2,1H3,(H,10,11)(H,7,8,12).
What are the key properties of 2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid?
2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid has a molecular weight of 171.16 g/mol, XLogP of -0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid is sourced from PubChem (CID 136965978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).