1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine

C13H15BrClFN4 — CID 107615515

IUPAC1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1nnn(-c2c(Cl)cc(F)cc2Br)c1C
InChIInChI=1S/C13H15BrClFN4/c1-4-17-7(2)12-8(3)20(19-18-12)13-10(14)5-9(16)6-11(13)15/h5-7,17H,4H2,1-3H3
InChIKeyOAGCYZQAQXFUEZ-UHFFFAOYSA-N
MW361.65 g/mol
LogP3.80
Rot. Bonds4

About 1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine

1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine (PubChem CID 107615515) has the molecular formula C13H15BrClFN4 and a molecular weight of 361.65 g/mol. Its IUPAC name is 1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
PubChem CID107615515
Molecular FormulaC13H15BrClFN4
Molecular Weight361.65 g/mol
Exact Mass360.02
IUPAC Name1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1nnn(-c2c(Cl)cc(F)cc2Br)c1C
InChIInChI=1S/C13H15BrClFN4/c1-4-17-7(2)12-8(3)20(19-18-12)13-10(14)5-9(16)6-11(13)15/h5-7,17H,4H2,1-3H3
InChIKeyOAGCYZQAQXFUEZ-UHFFFAOYSA-N
XLogP3.80
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.65
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3,5-dichloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 107577513
1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 104725036
1-[1-(4-bromo-2,3-dichlorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 107792886
1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 43671415
1-[1-(2,6-dichloro-4-fluorophenyl)tetrazol-5-yl]-N-ethylethanamine
CID 103086766
1-[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 43671119
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
N-ethyl-1-[5-methyl-1-(2-propan-2-ylphenyl)triazol-4-yl]ethanamine
CID 43671206
1-(2-bromo-6-chloro-4-fluorophenyl)-5-tert-butyltetrazole
CID 107613009
1-[1-(2-bromo-5-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-N-methylethanamine
CID 104725037
1-(2-bromo-6-chloro-4-fluorophenyl)-4-(1-bromopropyl)triazole
CID 107616953

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
The IUPAC name of 1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine (CID 107615515) is 1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
The canonical SMILES for 1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine is CCNC(C)c1nnn(-c2c(Cl)cc(F)cc2Br)c1C.
What is the InChIKey of 1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
The InChIKey is OAGCYZQAQXFUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClFN4/c1-4-17-7(2)12-8(3)20(19-18-12)13-10(14)5-9(16)6-11(13)15/h5-7,17H,4H2,1-3H3.
What are the key properties of 1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine?
1-[1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine has a molecular weight of 361.65 g/mol, XLogP of 3.80, 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-6-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine is sourced from PubChem (CID 107615515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).