3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one

C19H18N6O4 — CID 136789092

IUPAC3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESCCCOc1ccc(/C=N/Nc2nnc(-c3ccccc3)c(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N6O4/c1-2-10-29-16-9-8-13(11-15(16)25(27)28)12-20-23-19-21-18(26)17(22-24-19)14-6-4-3-5-7-14/h3-9,11-12H,2,10H2,1H3,(H2,21,23,24,26)/b20-12+
InChIKeyWHUOKGFGWPQUIL-UDWIEESQSA-N
MW394.39 g/mol
LogP2.97
Rot. Bonds8

About 3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one

3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 136789092) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is 3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
PubChem CID136789092
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESCCCOc1ccc(/C=N/Nc2nnc(-c3ccccc3)c(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N6O4/c1-2-10-29-16-9-8-13(11-15(16)25(27)28)12-20-23-19-21-18(26)17(22-24-19)14-6-4-3-5-7-14/h3-9,11-12H,2,10H2,1H3,(H2,21,23,24,26)/b20-12+
InChIKeyWHUOKGFGWPQUIL-UDWIEESQSA-N
XLogP2.97
TPSA135.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

N-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514878
3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789147
3-[(2E)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789042
3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135715726
3-[(2E)-2-[(4-butoxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789197
2-[(2Z)-2-[(3-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136920862
3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789034
3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506546
2-[2-[(4-fluoro-3-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571343
3-[(2E)-2-[(3,5-dichloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789235
2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787874
3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135773801

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one (CID 136789092) is 3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one is CCCOc1ccc(/C=N/Nc2nnc(-c3ccccc3)c(=O)[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is WHUOKGFGWPQUIL-UDWIEESQSA-N. The full InChI is InChI=1S/C19H18N6O4/c1-2-10-29-16-9-8-13(11-15(16)25(27)28)12-20-23-19-21-18(26)17(22-24-19)14-6-4-3-5-7-14/h3-9,11-12H,2,10H2,1H3,(H2,21,23,24,26)/b20-12+.
What are the key properties of 3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 394.39 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(3-nitro-4-propoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136789092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).