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

C13H16BrFN4 — CID 43671415

IUPAC1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1nnn(-c2cc(Br)ccc2F)c1C
InChIInChI=1S/C13H16BrFN4/c1-4-16-8(2)13-9(3)19(18-17-13)12-7-10(14)5-6-11(12)15/h5-8,16H,4H2,1-3H3
InChIKeyQZVQDEQBSYDEEK-UHFFFAOYSA-N
MW327.20 g/mol
LogP3.15
Rot. Bonds4

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

1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine (PubChem CID 43671415) has the molecular formula C13H16BrFN4 and a molecular weight of 327.20 g/mol. Its IUPAC name is 1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
PubChem CID43671415
Molecular FormulaC13H16BrFN4
Molecular Weight327.20 g/mol
Exact Mass326.05
IUPAC Name1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1nnn(-c2cc(Br)ccc2F)c1C
InChIInChI=1S/C13H16BrFN4/c1-4-16-8(2)13-9(3)19(18-17-13)12-7-10(14)5-6-11(12)15/h5-8,16H,4H2,1-3H3
InChIKeyQZVQDEQBSYDEEK-UHFFFAOYSA-N
XLogP3.15
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[1-(2-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671334
1-[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 43671119
1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 107792886
1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 104725036
N-ethyl-1-[5-methyl-1-(2-propan-2-ylphenyl)triazol-4-yl]ethanamine
CID 43671206
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
N-[1-[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671120
N-ethyl-1-[1-(4-ethylphenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671214
N-ethyl-1-[5-methyl-1-(4-propan-2-ylphenyl)triazol-4-yl]ethanamine
CID 43671245
N-[1-[1-(2,6-difluoro-3-methylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 82802534
1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine
CID 82953722

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
The IUPAC name of 1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine (CID 43671415) is 1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
The canonical SMILES for 1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine is CCNC(C)c1nnn(-c2cc(Br)ccc2F)c1C.
What is the InChIKey of 1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
The InChIKey is QZVQDEQBSYDEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN4/c1-4-16-8(2)13-9(3)19(18-17-13)12-7-10(14)5-6-11(12)15/h5-8,16H,4H2,1-3H3.
What are the key properties of 1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine has a molecular weight of 327.20 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine is sourced from PubChem (CID 43671415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).