1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine

C14H18BrClN4 — CID 104725036

IUPAC1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1nnn(-c2cc(Cl)c(C)cc2Br)c1C
InChIInChI=1S/C14H18BrClN4/c1-5-17-9(3)14-10(4)20(19-18-14)13-7-12(16)8(2)6-11(13)15/h6-7,9,17H,5H2,1-4H3
InChIKeyKOWOIQWDMYKUAU-UHFFFAOYSA-N
MW357.68 g/mol
LogP3.97
Rot. Bonds4

About 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine

1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine (PubChem CID 104725036) has the molecular formula C14H18BrClN4 and a molecular weight of 357.68 g/mol. Its IUPAC name is 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
PubChem CID104725036
Molecular FormulaC14H18BrClN4
Molecular Weight357.68 g/mol
Exact Mass356.04
IUPAC Name1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1nnn(-c2cc(Cl)c(C)cc2Br)c1C
InChIInChI=1S/C14H18BrClN4/c1-5-17-9(3)14-10(4)20(19-18-14)13-7-12(16)8(2)6-11(13)15/h6-7,9,17H,5H2,1-4H3
InChIKeyKOWOIQWDMYKUAU-UHFFFAOYSA-N
XLogP3.97
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.68
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine
CID 104725037
1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 107792886
1-[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 43671119
1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 107615515
1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 107577513
1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 43671415
N-[[1-(2-bromo-5-chloro-4-methylphenyl)tetrazol-5-yl]methyl]ethanamine
CID 113445682
N-ethyl-1-[5-methyl-1-(2-propan-2-ylphenyl)triazol-4-yl]ethanamine
CID 43671206
N-[1-[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671120
N-ethyl-1-[5-methyl-1-(4-propan-2-ylphenyl)triazol-4-yl]ethanamine
CID 43671245
N-ethyl-1-[1-(4-ethylphenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671214
1-(2-bromo-5-chloro-4-methylphenyl)-5-propyltriazole-4-carboxylic acid
CID 104724485

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
The IUPAC name of 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine (CID 104725036) is 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
The canonical SMILES for 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine is CCNC(C)c1nnn(-c2cc(Cl)c(C)cc2Br)c1C.
What is the InChIKey of 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
The InChIKey is KOWOIQWDMYKUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN4/c1-5-17-9(3)14-10(4)20(19-18-14)13-7-12(16)8(2)6-11(13)15/h6-7,9,17H,5H2,1-4H3.
What are the key properties of 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine has a molecular weight of 357.68 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine is sourced from PubChem (CID 104725036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).