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

C18H16N6O6 — CID 136789184

IUPAC3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2nnc(N/N=C/c3cc([N+](=O)[O-])cc(OC)c3O)[nH]c2=O)cc1
InChIInChI=1S/C18H16N6O6/c1-29-13-5-3-10(4-6-13)15-17(26)20-18(23-21-15)22-19-9-11-7-12(24(27)28)8-14(30-2)16(11)25/h3-9,25H,1-2H3,(H2,20,22,23,26)/b19-9+
InChIKeyGPSGEYVGCQPMGF-DJKKODMXSA-N
MW412.36 g/mol
LogP1.91
Rot. Bonds7

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

3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one (PubChem CID 136789184) has the molecular formula C18H16N6O6 and a molecular weight of 412.36 g/mol. Its IUPAC name is 3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
PubChem CID136789184
Molecular FormulaC18H16N6O6
Molecular Weight412.36 g/mol
Exact Mass412.11
IUPAC Name3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(-c2nnc(N/N=C/c3cc([N+](=O)[O-])cc(OC)c3O)[nH]c2=O)cc1
InChIInChI=1S/C18H16N6O6/c1-29-13-5-3-10(4-6-13)15-17(26)20-18(23-21-15)22-19-9-11-7-12(24(27)28)8-14(30-2)16(11)25/h3-9,25H,1-2H3,(H2,20,22,23,26)/b19-9+
InChIKeyGPSGEYVGCQPMGF-DJKKODMXSA-N
XLogP1.91
TPSA164.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one (CID 136789184) is 3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one is COc1ccc(-c2nnc(N/N=C/c3cc([N+](=O)[O-])cc(OC)c3O)[nH]c2=O)cc1.
What is the InChIKey of 3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is GPSGEYVGCQPMGF-DJKKODMXSA-N. The full InChI is InChI=1S/C18H16N6O6/c1-29-13-5-3-10(4-6-13)15-17(26)20-18(23-21-15)22-19-9-11-7-12(24(27)28)8-14(30-2)16(11)25/h3-9,25H,1-2H3,(H2,20,22,23,26)/b19-9+.
What are the key properties of 3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 412.36 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136789184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).