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

C19H18N6O5 — CID 135526891

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(N/N=C/c3cccc([N+](=O)[O-])c3)[nH]c2=O)cc1OC
InChIInChI=1S/C19H18N6O5/c1-29-16-7-6-12(10-17(16)30-2)9-15-18(26)21-19(24-22-15)23-20-11-13-4-3-5-14(8-13)25(27)28/h3-8,10-11H,9H2,1-2H3,(H2,21,23,24,26)/b20-11+
InChIKeyOHQGWWXFZJAZAC-RGVLZGJSSA-N
MW410.39 g/mol
LogP2.13
Rot. Bonds8

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

6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135526891) has the molecular formula C19H18N6O5 and a molecular weight of 410.39 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135526891
Molecular FormulaC19H18N6O5
Molecular Weight410.39 g/mol
Exact Mass410.13
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(N/N=C/c3cccc([N+](=O)[O-])c3)[nH]c2=O)cc1OC
InChIInChI=1S/C19H18N6O5/c1-29-16-7-6-12(10-17(16)30-2)9-15-18(26)21-19(24-22-15)23-20-11-13-4-3-5-14(8-13)25(27)28/h3-8,10-11H,9H2,1-2H3,(H2,21,23,24,26)/b20-11+
InChIKeyOHQGWWXFZJAZAC-RGVLZGJSSA-N
XLogP2.13
TPSA144.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135526891) is 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(N/N=C/c3cccc([N+](=O)[O-])c3)[nH]c2=O)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is OHQGWWXFZJAZAC-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H18N6O5/c1-29-16-7-6-12(10-17(16)30-2)9-15-18(26)21-19(24-22-15)23-20-11-13-4-3-5-14(8-13)25(27)28/h3-8,10-11H,9H2,1-2H3,(H2,21,23,24,26)/b20-11+.
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 410.39 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135526891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).