1-(5-bromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine

C12H13BrN4O — CID 760465

IUPAC1-(5-bromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
SMILESCOc1ccc(Br)cc1C=Nn1c(C)nnc1C
InChIInChI=1S/C12H13BrN4O/c1-8-15-16-9(2)17(8)14-7-10-6-11(13)4-5-12(10)18-3/h4-7H,1-3H3
InChIKeyKPQHCOZTSINBRV-UHFFFAOYSA-N
MW309.17 g/mol
LogP2.55
Rot. Bonds3

About 1-(5-bromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine

1-(5-bromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 760465) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
PubChem CID760465
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name1-(5-bromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
SMILESCOc1ccc(Br)cc1C=Nn1c(C)nnc1C
InChIInChI=1S/C12H13BrN4O/c1-8-15-16-9(2)17(8)14-7-10-6-11(13)4-5-12(10)18-3/h4-7H,1-3H3
InChIKeyKPQHCOZTSINBRV-UHFFFAOYSA-N
XLogP2.55
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(5-bromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine (CID 760465) is 1-(5-bromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine is COc1ccc(Br)cc1C=Nn1c(C)nnc1C.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is KPQHCOZTSINBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-8-15-16-9(2)17(8)14-7-10-6-11(13)4-5-12(10)18-3/h4-7H,1-3H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
1-(5-bromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 309.17 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 760465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).