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

C17H22BrN5O3 — CID 110514622

IUPAC5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
SMILESCCOc1c(Br)cc(/C=N/Nc2nc(=O)[nH]nc2C(C)(C)C)cc1OC
InChIInChI=1S/C17H22BrN5O3/c1-6-26-13-11(18)7-10(8-12(13)25-5)9-19-22-15-14(17(2,3)4)21-23-16(24)20-15/h7-9H,6H2,1-5H3,(H2,20,22,23,24)/b19-9+
InChIKeyQKURRZLLDKYWNI-DJKKODMXSA-N
MW424.30 g/mol
LogP3.08
Rot. Bonds6

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

5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one (PubChem CID 110514622) has the molecular formula C17H22BrN5O3 and a molecular weight of 424.30 g/mol. Its IUPAC name is 5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
PubChem CID110514622
Molecular FormulaC17H22BrN5O3
Molecular Weight424.30 g/mol
Exact Mass423.09
IUPAC Name5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
SMILESCCOc1c(Br)cc(/C=N/Nc2nc(=O)[nH]nc2C(C)(C)C)cc1OC
InChIInChI=1S/C17H22BrN5O3/c1-6-26-13-11(18)7-10(8-12(13)25-5)9-19-22-15-14(17(2,3)4)21-23-16(24)20-15/h7-9H,6H2,1-5H3,(H2,20,22,23,24)/b19-9+
InChIKeyQKURRZLLDKYWNI-DJKKODMXSA-N
XLogP3.08
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 53.08
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'}

Analyze 5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
CID 110514593
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
6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514579
6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514536
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
6-tert-butyl-5-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514634
N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 110533418
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline
CID 110506158
5-[(2E)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 110514444
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511628
6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505773

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one (CID 110514622) is 5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one is CCOc1c(Br)cc(/C=N/Nc2nc(=O)[nH]nc2C(C)(C)C)cc1OC.
What is the InChIKey of 5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one?
The InChIKey is QKURRZLLDKYWNI-DJKKODMXSA-N. The full InChI is InChI=1S/C17H22BrN5O3/c1-6-26-13-11(18)7-10(8-12(13)25-5)9-19-22-15-14(17(2,3)4)21-23-16(24)20-15/h7-9H,6H2,1-5H3,(H2,20,22,23,24)/b19-9+.
What are the key properties of 5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one?
5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one has a molecular weight of 424.30 g/mol, XLogP of 3.08, 6 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-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 110514622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).