4-bromo-3-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol

C17H14BrN5O2 — CID 171987774

IUPAC4-bromo-3-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol
SMILESCOc1ccccc1-c1cnnc(N/N=C/c2cc(O)ccc2Br)n1
InChIInChI=1S/C17H14BrN5O2/c1-25-16-5-3-2-4-13(16)15-10-20-23-17(21-15)22-19-9-11-8-12(24)6-7-14(11)18/h2-10,24H,1H3,(H,21,22,23)/b19-9+
InChIKeyJFZMQGICELIJPK-DJKKODMXSA-N
MW400.24 g/mol
LogP3.46
Rot. Bonds5

About 4-bromo-3-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol

4-bromo-3-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol (PubChem CID 171987774) has the molecular formula C17H14BrN5O2 and a molecular weight of 400.24 g/mol. Its IUPAC name is 4-bromo-3-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol
PubChem CID171987774
Molecular FormulaC17H14BrN5O2
Molecular Weight400.24 g/mol
Exact Mass399.03
IUPAC Name4-bromo-3-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol
SMILESCOc1ccccc1-c1cnnc(N/N=C/c2cc(O)ccc2Br)n1
InChIInChI=1S/C17H14BrN5O2/c1-25-16-5-3-2-4-13(16)15-10-20-23-17(21-15)22-19-9-11-8-12(24)6-7-14(11)18/h2-10,24H,1H3,(H,21,22,23)/b19-9+
InChIKeyJFZMQGICELIJPK-DJKKODMXSA-N
XLogP3.46
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-3-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol (CID 171987774) is 4-bromo-3-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-3-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-3-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol is COc1ccccc1-c1cnnc(N/N=C/c2cc(O)ccc2Br)n1.
What is the InChIKey of 4-bromo-3-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol?
The InChIKey is JFZMQGICELIJPK-DJKKODMXSA-N. The full InChI is InChI=1S/C17H14BrN5O2/c1-25-16-5-3-2-4-13(16)15-10-20-23-17(21-15)22-19-9-11-8-12(24)6-7-14(11)18/h2-10,24H,1H3,(H,21,22,23)/b19-9+.
What are the key properties of 4-bromo-3-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol?
4-bromo-3-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol has a molecular weight of 400.24 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(E)-[[5-(2-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 171987774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).