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

C17H14N6O5 — CID 136789034

IUPAC3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/Nc2nnc(-c3ccccc3)c(=O)[nH]2)c1O
InChIInChI=1S/C17H14N6O5/c1-28-13-8-12(23(26)27)7-11(15(13)24)9-18-21-17-19-16(25)14(20-22-17)10-5-3-2-4-6-10/h2-9,24H,1H3,(H2,19,21,22,25)/b18-9+
InChIKeyNAKCXKUKKCMTCY-GIJQJNRQSA-N
MW382.34 g/mol
LogP1.90
Rot. Bonds6

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

3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 136789034) has the molecular formula C17H14N6O5 and a molecular weight of 382.34 g/mol. Its IUPAC name is 3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
PubChem CID136789034
Molecular FormulaC17H14N6O5
Molecular Weight382.34 g/mol
Exact Mass382.10
IUPAC Name3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/Nc2nnc(-c3ccccc3)c(=O)[nH]2)c1O
InChIInChI=1S/C17H14N6O5/c1-28-13-8-12(23(26)27)7-11(15(13)24)9-18-21-17-19-16(25)14(20-22-17)10-5-3-2-4-6-10/h2-9,24H,1H3,(H2,19,21,22,25)/b18-9+
InChIKeyNAKCXKUKKCMTCY-GIJQJNRQSA-N
XLogP1.90
TPSA155.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Related Compounds

3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789184
6-tert-butyl-3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788774
6-phenyl-3-[(2E)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789096
3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733432
2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 136733461
2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-methoxy-4-nitrophenol
CID 135492228
3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135715726
3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789147
3-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136672419
2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol
CID 135411860
3-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789163
2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid
CID 168573183

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one (CID 136789034) is 3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-phenyl-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-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one is COc1cc([N+](=O)[O-])cc(/C=N/Nc2nnc(-c3ccccc3)c(=O)[nH]2)c1O.
What is the InChIKey of 3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is NAKCXKUKKCMTCY-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H14N6O5/c1-28-13-8-12(23(26)27)7-11(15(13)24)9-18-21-17-19-16(25)14(20-22-17)10-5-3-2-4-6-10/h2-9,24H,1H3,(H2,19,21,22,25)/b18-9+.
What are the key properties of 3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 382.34 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136789034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).