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

C5H7N3O3 — CID 70565311

IUPAC2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetic acid
SMILESCn1ncn(CC(=O)O)c1=O
InChIInChI=1S/C5H7N3O3/c1-7-5(11)8(3-6-7)2-4(9)10/h3H,2H2,1H3,(H,9,10)
InChIKeyOFABMOPLYZSOHG-UHFFFAOYSA-N
MW157.13 g/mol
LogP-1.33
Rot. Bonds2

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

2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetic acid (PubChem CID 70565311) has the molecular formula C5H7N3O3 and a molecular weight of 157.13 g/mol. Its IUPAC name is 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetic acid
PubChem CID70565311
Molecular FormulaC5H7N3O3
Molecular Weight157.13 g/mol
Exact Mass157.05
IUPAC Name2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetic acid
SMILESCn1ncn(CC(=O)O)c1=O
InChIInChI=1S/C5H7N3O3/c1-7-5(11)8(3-6-7)2-4(9)10/h3H,2H2,1H3,(H,9,10)
InChIKeyOFABMOPLYZSOHG-UHFFFAOYSA-N
XLogP-1.33
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.13
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetic acid?
The IUPAC name of 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetic acid (CID 70565311) is 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetic acid.
What is the SMILES notation for 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetic acid?
The canonical SMILES for 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetic acid is Cn1ncn(CC(=O)O)c1=O.
What is the InChIKey of 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetic acid?
The InChIKey is OFABMOPLYZSOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3/c1-7-5(11)8(3-6-7)2-4(9)10/h3H,2H2,1H3,(H,9,10).
What are the key properties of 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetic acid?
2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetic acid has a molecular weight of 157.13 g/mol, XLogP of -1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-5-oxo-1,2,4-triazol-4-yl)acetic acid is sourced from PubChem (CID 70565311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).