3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

C12H12N6O5 — CID 135412075

IUPAC3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N\Nc2nnc(C)c(=O)[nH]2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H12N6O5/c1-6-11(20)14-12(17-15-6)16-13-5-7-3-8(18(21)22)10(19)9(4-7)23-2/h3-5,19H,1-2H3,(H2,14,16,17,20)/b13-5-
InChIKeyWKWUQJCKFDKQLS-ACAGNQJTSA-N
MW320.27 g/mol
LogP0.54
Rot. Bonds5

About 3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135412075) has the molecular formula C12H12N6O5 and a molecular weight of 320.27 g/mol. Its IUPAC name is 3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135412075
Molecular FormulaC12H12N6O5
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N\Nc2nnc(C)c(=O)[nH]2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C12H12N6O5/c1-6-11(20)14-12(17-15-6)16-13-5-7-3-8(18(21)22)10(19)9(4-7)23-2/h3-5,19H,1-2H3,(H2,14,16,17,20)/b13-5-
InChIKeyWKWUQJCKFDKQLS-ACAGNQJTSA-N
XLogP0.54
TPSA155.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135412075) is 3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is COc1cc(/C=N\Nc2nnc(C)c(=O)[nH]2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is WKWUQJCKFDKQLS-ACAGNQJTSA-N. The full InChI is InChI=1S/C12H12N6O5/c1-6-11(20)14-12(17-15-6)16-13-5-7-3-8(18(21)22)10(19)9(4-7)23-2/h3-5,19H,1-2H3,(H2,14,16,17,20)/b13-5-.
What are the key properties of 3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 320.27 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135412075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).