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

C12H12BrN5O3 — CID 135704601

IUPAC5-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCOc1cc(Br)cc(/C=N/Nc2nc(=O)[nH]nc2C)c1O
InChIInChI=1S/C12H12BrN5O3/c1-6-11(15-12(20)18-16-6)17-14-5-7-3-8(13)4-9(21-2)10(7)19/h3-5,19H,1-2H3,(H2,15,17,18,20)/b14-5+
InChIKeySJCRQDPECUJHGP-LHHJGKSTSA-N
MW354.16 g/mol
LogP1.40
Rot. Bonds4

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

5-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (PubChem CID 135704601) has the molecular formula C12H12BrN5O3 and a molecular weight of 354.16 g/mol. Its IUPAC name is 5-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
PubChem CID135704601
Molecular FormulaC12H12BrN5O3
Molecular Weight354.16 g/mol
Exact Mass353.01
IUPAC Name5-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCOc1cc(Br)cc(/C=N/Nc2nc(=O)[nH]nc2C)c1O
InChIInChI=1S/C12H12BrN5O3/c1-6-11(15-12(20)18-16-6)17-14-5-7-3-8(13)4-9(21-2)10(7)19/h3-5,19H,1-2H3,(H2,15,17,18,20)/b14-5+
InChIKeySJCRQDPECUJHGP-LHHJGKSTSA-N
XLogP1.40
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (CID 135704601) is 5-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is COc1cc(Br)cc(/C=N/Nc2nc(=O)[nH]nc2C)c1O.
What is the InChIKey of 5-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The InChIKey is SJCRQDPECUJHGP-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H12BrN5O3/c1-6-11(15-12(20)18-16-6)17-14-5-7-3-8(13)4-9(21-2)10(7)19/h3-5,19H,1-2H3,(H2,15,17,18,20)/b14-5+.
What are the key properties of 5-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
5-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one has a molecular weight of 354.16 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 135704601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).