1-(2-bromo-6-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine

C12H13BrN4O — CID 5082619

IUPAC1-(2-bromo-6-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
SMILESCOc1cccc(Br)c1C=Nn1c(C)nnc1C
InChIInChI=1S/C12H13BrN4O/c1-8-15-16-9(2)17(8)14-7-10-11(13)5-4-6-12(10)18-3/h4-7H,1-3H3
InChIKeyLHDXPYVBUINUCB-UHFFFAOYSA-N
MW309.17 g/mol
LogP2.55
Rot. Bonds3

About 1-(2-bromo-6-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine

1-(2-bromo-6-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 5082619) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 1-(2-bromo-6-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-(2-bromo-6-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
PubChem CID5082619
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name1-(2-bromo-6-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
SMILESCOc1cccc(Br)c1C=Nn1c(C)nnc1C
InChIInChI=1S/C12H13BrN4O/c1-8-15-16-9(2)17(8)14-7-10-11(13)5-4-6-12(10)18-3/h4-7H,1-3H3
InChIKeyLHDXPYVBUINUCB-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'}

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Related Compounds

(3,5-Dimethyl-[1,2,4]triazol-4-yl)-[3-(2-methoxy-phenyl)-allylidene]-amine
CID 6861738
[1-(3,5-Dibromo-2-methoxy-phenyl)-meth-(E)-ylidene]-(3,5-dimethyl-[1,2,4]triazol-4-yl)-amine
CID 9568632
4-Bromo-2-{[(3,5-dimethyl-4H-1,2,4-triazol-4-YL)imino]methyl}phenol
CID 135449230
(E)-1-(5-bromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 5726273
N-(3-Bromo-4-methoxybenzylidene)-3,5-dimethyl-4H-1,2,4-triazol-4-amine
CID 5347812
(E)-1-(2-bromophenyl)-N-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-4-yl]methanimine
CID 139222758
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-(2-methoxyphenyl)-2-propen-1-imine
CID 2868471
1-[2-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 4776234
(Z)-1-[2-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 6211502
N-{(E)-[2-(difluoromethoxy)phenyl]methylidene}-3,5-dimethyl-4H-1,2,4-triazol-4-amine
CID 9683981
5-[(3-Bromo-2-prop-2-enylphenoxy)methyl]-1-(2-fluoroethyl)-1,2,4-triazole
CID 167940942
1-(3,5-dibromo-2-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine
CID 651990

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-(2-bromo-6-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine (CID 5082619) is 1-(2-bromo-6-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-(2-bromo-6-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-(2-bromo-6-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine is COc1cccc(Br)c1C=Nn1c(C)nnc1C.
What is the InChIKey of 1-(2-bromo-6-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
The InChIKey is LHDXPYVBUINUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-8-15-16-9(2)17(8)14-7-10-11(13)5-4-6-12(10)18-3/h4-7H,1-3H3.
What are the key properties of 1-(2-bromo-6-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine?
1-(2-bromo-6-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-(2-bromo-6-methoxyphenyl)-N-(3,5-dimethyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5082619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).