3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C12H12BrN5O2 — CID 136788960

IUPAC3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCCOc1ccc(/C=N/Nc2nncc(=O)[nH]2)cc1Br
InChIInChI=1S/C12H12BrN5O2/c1-2-20-10-4-3-8(5-9(10)13)6-14-17-12-16-11(19)7-15-18-12/h3-7H,2H2,1H3,(H2,16,17,18,19)/b14-6+
InChIKeyDSZBAGVWTIMHHL-MKMNVTDBSA-N
MW338.17 g/mol
LogP1.77
Rot. Bonds5

About 3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 136788960) has the molecular formula C12H12BrN5O2 and a molecular weight of 338.17 g/mol. Its IUPAC name is 3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID136788960
Molecular FormulaC12H12BrN5O2
Molecular Weight338.17 g/mol
Exact Mass337.02
IUPAC Name3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCCOc1ccc(/C=N/Nc2nncc(=O)[nH]2)cc1Br
InChIInChI=1S/C12H12BrN5O2/c1-2-20-10-4-3-8(5-9(10)13)6-14-17-12-16-11(19)7-15-18-12/h3-7H,2H2,1H3,(H2,16,17,18,19)/b14-6+
InChIKeyDSZBAGVWTIMHHL-MKMNVTDBSA-N
XLogP1.77
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[(2E)-2-[(3,5-dibromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788957
3-[(2E)-2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733570
3-[(2E)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788947
3-[(2E)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733216
3-[(2E)-2-[[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788952
3-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136859969
3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733238
3-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135454370
3-[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135891519
3-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135454364
3-[(2Z)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135720018
2-[2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135481281

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 136788960) is 3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is CCOc1ccc(/C=N/Nc2nncc(=O)[nH]2)cc1Br.
What is the InChIKey of 3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is DSZBAGVWTIMHHL-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H12BrN5O2/c1-2-20-10-4-3-8(5-9(10)13)6-14-17-12-16-11(19)7-15-18-12/h3-7H,2H2,1H3,(H2,16,17,18,19)/b14-6+.
What are the key properties of 3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 338.17 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136788960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).