1-(5-bromo-3-methyltriazol-4-yl)-2-(2-chlorophenyl)-N-methylethanamine

C12H14BrClN4 — CID 106462242

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-(2-chlorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccccc1Cl)c1c(Br)nnn1C
InChIInChI=1S/C12H14BrClN4/c1-15-10(11-12(13)16-17-18(11)2)7-8-5-3-4-6-9(8)14/h3-6,10,15H,7H2,1-2H3
InChIKeyITWTXAKJVKTDRC-UHFFFAOYSA-N
MW329.63 g/mol
LogP2.73
Rot. Bonds4

About 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-chlorophenyl)-N-methylethanamine

1-(5-bromo-3-methyltriazol-4-yl)-2-(2-chlorophenyl)-N-methylethanamine (PubChem CID 106462242) has the molecular formula C12H14BrClN4 and a molecular weight of 329.63 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-chlorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-(2-chlorophenyl)-N-methylethanamine
PubChem CID106462242
Molecular FormulaC12H14BrClN4
Molecular Weight329.63 g/mol
Exact Mass328.01
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-(2-chlorophenyl)-N-methylethanamine
SMILESCNC(Cc1ccccc1Cl)c1c(Br)nnn1C
InChIInChI=1S/C12H14BrClN4/c1-15-10(11-12(13)16-17-18(11)2)7-8-5-3-4-6-9(8)14/h3-6,10,15H,7H2,1-2H3
InChIKeyITWTXAKJVKTDRC-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

N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,6-dichlorophenyl)ethyl]propan-1-amine
CID 106462247
1-(5-bromo-3-methyltriazol-4-yl)-N-methyl-2-methylsulfanylethanamine
CID 106462299
2-(2-chlorophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methylethanamine
CID 114649031
1-(5-bromo-3-methyltriazol-4-yl)-N-methyl-3-pyridin-2-ylpropan-1-amine
CID 106465261
1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanyl-N-methylethanamine
CID 106462442
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(2,3-difluorophenyl)ethyl]propan-1-amine
CID 106464774
1-(3-bromo-5-chlorophenyl)-2-(2-chlorophenyl)-N-methylethanamine
CID 107945139
2-(3-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylethanamine
CID 114660124
1-(5-bromo-3-methyltriazol-4-yl)-2-(3-fluorophenyl)sulfanyl-N-methylethanamine
CID 106462563
2-(2-chlorophenyl)-1-(2-iodophenyl)-N-methylethanamine
CID 61079847
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine
CID 106462118
2-(2-chlorophenyl)-1-(3-chloro-4-pyridinyl)-N-methylethanamine
CID 105096581

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-chlorophenyl)-N-methylethanamine?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-chlorophenyl)-N-methylethanamine (CID 106462242) is 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-chlorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-chlorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-chlorophenyl)-N-methylethanamine is CNC(Cc1ccccc1Cl)c1c(Br)nnn1C.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-chlorophenyl)-N-methylethanamine?
The InChIKey is ITWTXAKJVKTDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4/c1-15-10(11-12(13)16-17-18(11)2)7-8-5-3-4-6-9(8)14/h3-6,10,15H,7H2,1-2H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-chlorophenyl)-N-methylethanamine?
1-(5-bromo-3-methyltriazol-4-yl)-2-(2-chlorophenyl)-N-methylethanamine 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-(5-bromo-3-methyltriazol-4-yl)-2-(2-chlorophenyl)-N-methylethanamine is sourced from PubChem (CID 106462242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).