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

C18H24BrN5O3 — CID 110514593

IUPAC5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
SMILESCCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C(C)(C)C)cc(Br)c1OCC
InChIInChI=1S/C18H24BrN5O3/c1-6-26-13-9-11(8-12(19)14(13)27-7-2)10-20-23-16-15(18(3,4)5)22-24-17(25)21-16/h8-10H,6-7H2,1-5H3,(H2,21,23,24,25)/b20-10+
InChIKeyIOBTWTSUSJJYND-KEBDBYFISA-N
MW438.33 g/mol
LogP3.47
Rot. Bonds7

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

5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one (PubChem CID 110514593) has the molecular formula C18H24BrN5O3 and a molecular weight of 438.33 g/mol. Its IUPAC name is 5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
PubChem CID110514593
Molecular FormulaC18H24BrN5O3
Molecular Weight438.33 g/mol
Exact Mass437.11
IUPAC Name5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
SMILESCCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C(C)(C)C)cc(Br)c1OCC
InChIInChI=1S/C18H24BrN5O3/c1-6-26-13-9-11(8-12(19)14(13)27-7-2)10-20-23-16-15(18(3,4)5)22-24-17(25)21-16/h8-10H,6-7H2,1-5H3,(H2,21,23,24,25)/b20-10+
InChIKeyIOBTWTSUSJJYND-KEBDBYFISA-N
XLogP3.47
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
CID 110514622
6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514590
5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
CID 110514671
6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514654
5-[(2E)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 110514444
6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514536
6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514579
4-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841167
N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841950
N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline
CID 110840568
5-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 136853969
6-tert-butyl-5-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514634

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one (CID 110514593) is 5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one is CCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C(C)(C)C)cc(Br)c1OCC.
What is the InChIKey of 5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one?
The InChIKey is IOBTWTSUSJJYND-KEBDBYFISA-N. The full InChI is InChI=1S/C18H24BrN5O3/c1-6-26-13-9-11(8-12(19)14(13)27-7-2)10-20-23-16-15(18(3,4)5)22-24-17(25)21-16/h8-10H,6-7H2,1-5H3,(H2,21,23,24,25)/b20-10+.
What are the key properties of 5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one?
5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one has a molecular weight of 438.33 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 110514593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).