1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylic acid

C5H7N3O3 — CID 82467878

IUPAC1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)n(C)c1=O
InChIInChI=1S/C5H7N3O3/c1-7-3(4(9)10)6-8(2)5(7)11/h1-2H3,(H,9,10)
InChIKeyQJZGTXPBNYSNMX-UHFFFAOYSA-N
MW157.13 g/mol
LogP-1.18
Rot. Bonds1

About 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylic acid

1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylic acid (PubChem CID 82467878) has the molecular formula C5H7N3O3 and a molecular weight of 157.13 g/mol. Its IUPAC name is 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylic acid
PubChem CID82467878
Molecular FormulaC5H7N3O3
Molecular Weight157.13 g/mol
Exact Mass157.05
IUPAC Name1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)n(C)c1=O
InChIInChI=1S/C5H7N3O3/c1-7-3(4(9)10)6-8(2)5(7)11/h1-2H3,(H,9,10)
InChIKeyQJZGTXPBNYSNMX-UHFFFAOYSA-N
XLogP-1.18
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.13
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylic acid (CID 82467878) is 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylic acid is Cn1nc(C(=O)O)n(C)c1=O.
What is the InChIKey of 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylic acid?
The InChIKey is QJZGTXPBNYSNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3/c1-7-3(4(9)10)6-8(2)5(7)11/h1-2H3,(H,9,10).
What are the key properties of 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylic acid?
1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylic acid has a molecular weight of 157.13 g/mol, XLogP of -1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-oxo-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 82467878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).