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

C5H7N3O3 — CID 136965956

IUPAC2-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
SMILESCn1nc(CC(=O)O)[nH]c1=O
InChIInChI=1S/C5H7N3O3/c1-8-5(11)6-3(7-8)2-4(9)10/h2H2,1H3,(H,9,10)(H,6,7,11)
InChIKeyXXUIIJBTSVJLRY-UHFFFAOYSA-N
MW157.13 g/mol
LogP-1.26
Rot. Bonds2

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

2-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid (PubChem CID 136965956) has the molecular formula C5H7N3O3 and a molecular weight of 157.13 g/mol. Its IUPAC name is 2-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
PubChem CID136965956
Molecular FormulaC5H7N3O3
Molecular Weight157.13 g/mol
Exact Mass157.05
IUPAC Name2-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
SMILESCn1nc(CC(=O)O)[nH]c1=O
InChIInChI=1S/C5H7N3O3/c1-8-5(11)6-3(7-8)2-4(9)10/h2H2,1H3,(H,9,10)(H,6,7,11)
InChIKeyXXUIIJBTSVJLRY-UHFFFAOYSA-N
XLogP-1.26
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.13
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetic acid
CID 135786545
2-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)acetic acid
CID 165140691
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-(5-oxo-3-propan-2-yl-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313252
3-(3-tert-butyl-5-oxo-4H-1,2,4-triazol-1-yl)propanoic acid
CID 136313288
2-(5-Oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanoic acid
CID 136321296
2-(1-ethyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136965978
3-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)propanoic acid
CID 136965979
2-(1-cyclopropyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136966019
2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)acetic acid
CID 136966031
2-(1-tert-butyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid
CID 136982063

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid?
The IUPAC name of 2-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid (CID 136965956) is 2-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid?
The canonical SMILES for 2-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid is Cn1nc(CC(=O)O)[nH]c1=O.
What is the InChIKey of 2-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid?
The InChIKey is XXUIIJBTSVJLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3/c1-8-5(11)6-3(7-8)2-4(9)10/h2H2,1H3,(H,9,10)(H,6,7,11).
What are the key properties of 2-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid?
2-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid has a molecular weight of 157.13 g/mol, XLogP of -1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)acetic acid is sourced from PubChem (CID 136965956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).