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

C12H13BrN4O — CID 5347812

IUPAC(E)-1-(3-bromo-4-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
SMILESCOc1ccc(/C=N/n2c(C)nnc2C)cc1Br
InChIInChI=1S/C12H13BrN4O/c1-8-15-16-9(2)17(8)14-7-10-4-5-12(18-3)11(13)6-10/h4-7H,1-3H3/b14-7+
InChIKeyNEMMFQWWMAMALK-VGOFMYFVSA-N
MW309.17 g/mol
LogP2.55
Rot. Bonds3

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

(E)-1-(3-bromo-4-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 5347812) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is (E)-1-(3-bromo-4-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(3-bromo-4-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
PubChem CID5347812
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name(E)-1-(3-bromo-4-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
SMILESCOc1ccc(/C=N/n2c(C)nnc2C)cc1Br
InChIInChI=1S/C12H13BrN4O/c1-8-15-16-9(2)17(8)14-7-10-4-5-12(18-3)11(13)6-10/h4-7H,1-3H3/b14-7+
InChIKeyNEMMFQWWMAMALK-VGOFMYFVSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromo-4-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(3-bromo-4-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine (CID 5347812) is (E)-1-(3-bromo-4-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(3-bromo-4-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(3-bromo-4-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine is COc1ccc(/C=N/n2c(C)nnc2C)cc1Br.
What is the InChIKey of (E)-1-(3-bromo-4-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is NEMMFQWWMAMALK-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-8-15-16-9(2)17(8)14-7-10-4-5-12(18-3)11(13)6-10/h4-7H,1-3H3/b14-7+.
What are the key properties of (E)-1-(3-bromo-4-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
(E)-1-(3-bromo-4-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 (E)-1-(3-bromo-4-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5347812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).