6-methyl-3-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C12H12N6O3 — CID 135650465

IUPAC6-methyl-3-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESC/C(=N\Nc1nnc(C)c(=O)[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N6O3/c1-7(9-3-5-10(6-4-9)18(20)21)14-16-12-13-11(19)8(2)15-17-12/h3-6H,1-2H3,(H2,13,16,17,19)/b14-7+
InChIKeyDYTIRTBTNWQEPY-VGOFMYFVSA-N
MW288.27 g/mol
LogP1.22
Rot. Bonds4

About 6-methyl-3-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

6-methyl-3-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135650465) has the molecular formula C12H12N6O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is 6-methyl-3-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135650465
Molecular FormulaC12H12N6O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name6-methyl-3-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESC/C(=N\Nc1nnc(C)c(=O)[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N6O3/c1-7(9-3-5-10(6-4-9)18(20)21)14-16-12-13-11(19)8(2)15-17-12/h3-6H,1-2H3,(H2,13,16,17,19)/b14-7+
InChIKeyDYTIRTBTNWQEPY-VGOFMYFVSA-N
XLogP1.22
TPSA126.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 6-methyl-3-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135650465) is 6-methyl-3-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is C/C(=N\Nc1nnc(C)c(=O)[nH]1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-methyl-3-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is DYTIRTBTNWQEPY-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H12N6O3/c1-7(9-3-5-10(6-4-9)18(20)21)14-16-12-13-11(19)8(2)15-17-12/h3-6H,1-2H3,(H2,13,16,17,19)/b14-7+.
What are the key properties of 6-methyl-3-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-methyl-3-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 288.27 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135650465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).