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

C15H18N6O5 — CID 136788774

IUPAC6-tert-butyl-3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)c1O
InChIInChI=1S/C15H18N6O5/c1-15(2,3)12-13(23)17-14(20-18-12)19-16-7-8-5-9(21(24)25)6-10(26-4)11(8)22/h5-7,22H,1-4H3,(H2,17,19,20,23)/b16-7+
InChIKeySBGRCZFAMVFFLZ-FRKPEAEDSA-N
MW362.35 g/mol
LogP1.53
Rot. Bonds5

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

6-tert-butyl-3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 136788774) has the molecular formula C15H18N6O5 and a molecular weight of 362.35 g/mol. Its IUPAC name is 6-tert-butyl-3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID136788774
Molecular FormulaC15H18N6O5
Molecular Weight362.35 g/mol
Exact Mass362.13
IUPAC Name6-tert-butyl-3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)c1O
InChIInChI=1S/C15H18N6O5/c1-15(2,3)12-13(23)17-14(20-18-12)19-16-7-8-5-9(21(24)25)6-10(26-4)11(8)22/h5-7,22H,1-4H3,(H2,17,19,20,23)/b16-7+
InChIKeySBGRCZFAMVFFLZ-FRKPEAEDSA-N
XLogP1.53
TPSA155.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 51.53
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-phenyl-4H-1,2,4-triazin-5-one
CID 136789034
3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789184
3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733432
6-tert-butyl-3-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135500693
6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135799281
2-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-methoxy-4-nitrophenol
CID 135492228
6-tert-butyl-3-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135831046
6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788801
2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 136733461
2-[[(3,4-dichlorophenyl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol
CID 136704644
6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135479822
2-[(2-hydroxyethylhydrazinylidene)methyl]-6-methoxy-4-nitrophenol
CID 136704595

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 136788774) is 6-tert-butyl-3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is COc1cc([N+](=O)[O-])cc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)c1O.
What is the InChIKey of 6-tert-butyl-3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is SBGRCZFAMVFFLZ-FRKPEAEDSA-N. The full InChI is InChI=1S/C15H18N6O5/c1-15(2,3)12-13(23)17-14(20-18-12)19-16-7-8-5-9(21(24)25)6-10(26-4)11(8)22/h5-7,22H,1-4H3,(H2,17,19,20,23)/b16-7+.
What are the key properties of 6-tert-butyl-3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-tert-butyl-3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 362.35 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136788774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).