(2E)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]butanoic acid

C8H11N5O3 — CID 135773671

IUPAC(2E)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]butanoic acid
SMILESCC/C(=N\Nc1nnc(C)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C8H11N5O3/c1-3-5(7(15)16)11-13-8-9-6(14)4(2)10-12-8/h3H2,1-2H3,(H,15,16)(H2,9,12,13,14)/b11-5+
InChIKeyXQOIZQYTZQWPLG-VZUCSPMQSA-N
MW225.21 g/mol
LogP-0.26
Rot. Bonds4

About (2E)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]butanoic acid

(2E)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]butanoic acid (PubChem CID 135773671) has the molecular formula C8H11N5O3 and a molecular weight of 225.21 g/mol. Its IUPAC name is (2E)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]butanoic acid
PubChem CID135773671
Molecular FormulaC8H11N5O3
Molecular Weight225.21 g/mol
Exact Mass225.09
IUPAC Name(2E)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]butanoic acid
SMILESCC/C(=N\Nc1nnc(C)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C8H11N5O3/c1-3-5(7(15)16)11-13-8-9-6(14)4(2)10-12-8/h3H2,1-2H3,(H,15,16)(H2,9,12,13,14)/b11-5+
InChIKeyXQOIZQYTZQWPLG-VZUCSPMQSA-N
XLogP-0.26
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]butanoic acid?
The IUPAC name of (2E)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]butanoic acid (CID 135773671) is (2E)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]butanoic acid?
The canonical SMILES for (2E)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]butanoic acid is CC/C(=N\Nc1nnc(C)c(=O)[nH]1)C(=O)O.
What is the InChIKey of (2E)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]butanoic acid?
The InChIKey is XQOIZQYTZQWPLG-VZUCSPMQSA-N. The full InChI is InChI=1S/C8H11N5O3/c1-3-5(7(15)16)11-13-8-9-6(14)4(2)10-12-8/h3H2,1-2H3,(H,15,16)(H2,9,12,13,14)/b11-5+.
What are the key properties of (2E)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]butanoic acid?
(2E)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]butanoic acid has a molecular weight of 225.21 g/mol, XLogP of -0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]butanoic acid is sourced from PubChem (CID 135773671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).