1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine

C12H14BrClN4 — CID 107946146

IUPAC1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCNC(Cc1ncnn1C)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H14BrClN4/c1-15-11(6-12-16-7-17-18(12)2)8-3-9(13)5-10(14)4-8/h3-5,7,11,15H,6H2,1-2H3
InChIKeyDCTPRYYRRPBNBT-UHFFFAOYSA-N
MW329.63 g/mol
LogP2.73
Rot. Bonds4

About 1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine

1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 107946146) has the molecular formula C12H14BrClN4 and a molecular weight of 329.63 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID107946146
Molecular FormulaC12H14BrClN4
Molecular Weight329.63 g/mol
Exact Mass328.01
IUPAC Name1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCNC(Cc1ncnn1C)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H14BrClN4/c1-15-11(6-12-16-7-17-18(12)2)8-3-9(13)5-10(14)4-8/h3-5,7,11,15H,6H2,1-2H3
InChIKeyDCTPRYYRRPBNBT-UHFFFAOYSA-N
XLogP2.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-bromo-5-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 107948316
1-(4-bromo-3,5-dimethylphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 114330344
1-(5-bromothiophen-3-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 105159570
[1-(3-bromo-5-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 107948336
[1-(3-bromo-5-chlorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]hydrazine
CID 107948328
1-(3-bromo-5-chlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
CID 107946095
1-(4-tert-butylphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997858
1-(2,5-dichlorothiophen-3-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 114022140
1-(3-bromo-5-chlorophenyl)-N-methyl-2-phenylethanamine
CID 114019196
1-(5-chloro-2-methoxyphenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997646
1-(3,5-dichlorophenyl)-N-methyl-2-(1-methylimidazol-2-yl)ethanamine
CID 105011597
1-(2-chloro-3-fluorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997495

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine (CID 107946146) is 1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is CNC(Cc1ncnn1C)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is DCTPRYYRRPBNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4/c1-15-11(6-12-16-7-17-18(12)2)8-3-9(13)5-10(14)4-8/h3-5,7,11,15H,6H2,1-2H3.
What are the key properties of 1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine?
1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 329.63 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 107946146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).