5-[2-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one

C19H18BrN5O3 — CID 71967175

IUPAC5-[2-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCOc1cccc(C=NNc2nc(=O)[nH]nc2C)c1OCc1ccc(Br)cc1
InChIInChI=1S/C19H18BrN5O3/c1-12-18(22-19(26)25-23-12)24-21-10-14-4-3-5-16(27-2)17(14)28-11-13-6-8-15(20)9-7-13/h3-10H,11H2,1-2H3,(H2,22,24,25,26)
InChIKeyJDYPBKOARUYKEK-UHFFFAOYSA-N
MW444.29 g/mol
LogP3.27
Rot. Bonds7

About 5-[2-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one

5-[2-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (PubChem CID 71967175) has the molecular formula C19H18BrN5O3 and a molecular weight of 444.29 g/mol. Its IUPAC name is 5-[2-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[2-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
PubChem CID71967175
Molecular FormulaC19H18BrN5O3
Molecular Weight444.29 g/mol
Exact Mass443.06
IUPAC Name5-[2-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCOc1cccc(C=NNc2nc(=O)[nH]nc2C)c1OCc1ccc(Br)cc1
InChIInChI=1S/C19H18BrN5O3/c1-12-18(22-19(26)25-23-12)24-21-10-14-4-3-5-16(27-2)17(14)28-11-13-6-8-15(20)9-7-13/h3-10H,11H2,1-2H3,(H2,22,24,25,26)
InChIKeyJDYPBKOARUYKEK-UHFFFAOYSA-N
XLogP3.27
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 53.27
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-[2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 71967176
5-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 71966470
N-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-fluoroaniline
CID 110840783
5-[2-[[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 71966972
5-[(2E)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110339186
5-[(2E)-2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110510008
2-N-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627205
6-methyl-5-[2-[(2-pentoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 71967221
6-methyl-5-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 71967014
5-[2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 2791357
2-[(2E)-2-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136733641
5-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 135412297

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[2-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (CID 71967175) is 5-[2-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[2-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[2-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is COc1cccc(C=NNc2nc(=O)[nH]nc2C)c1OCc1ccc(Br)cc1.
What is the InChIKey of 5-[2-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The InChIKey is JDYPBKOARUYKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O3/c1-12-18(22-19(26)25-23-12)24-21-10-14-4-3-5-16(27-2)17(14)28-11-13-6-8-15(20)9-7-13/h3-10H,11H2,1-2H3,(H2,22,24,25,26).
What are the key properties of 5-[2-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
5-[2-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one has a molecular weight of 444.29 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 71967175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).