1-(3-bromo-5-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine

C13H17BrN4 — CID 105002041

IUPAC1-(3-bromo-5-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCn1ncnc1CC(N)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H17BrN4/c1-3-18-13(16-8-17-18)7-12(15)10-4-9(2)5-11(14)6-10/h4-6,8,12H,3,7,15H2,1-2H3
InChIKeyZKEIWTIUUZFJDD-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.61
Rot. Bonds4

About 1-(3-bromo-5-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine

1-(3-bromo-5-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 105002041) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID105002041
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name1-(3-bromo-5-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCn1ncnc1CC(N)c1cc(C)cc(Br)c1
InChIInChI=1S/C13H17BrN4/c1-3-18-13(16-8-17-18)7-12(15)10-4-9(2)5-11(14)6-10/h4-6,8,12H,3,7,15H2,1-2H3
InChIKeyZKEIWTIUUZFJDD-UHFFFAOYSA-N
XLogP2.61
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105001811
1-(2,5-dimethylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105001942
1-(4-tert-butylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002222
2-(2-ethyl-1,2,4-triazol-3-yl)-1-(5-iodothiophen-3-yl)ethanamine
CID 105002287
1-(5-methyl-3-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105162641
(2R)-1-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 94552952
[1-(3-bromo-5-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 107948336
1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002208
1-(3-bromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002274
1-[5-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine
CID 115962863
1-(4-bromophenyl)sulfanyl-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66056088
N-[1-(3-bromo-5-fluorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 66423667

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine (CID 105002041) is 1-(3-bromo-5-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine is CCn1ncnc1CC(N)c1cc(C)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is ZKEIWTIUUZFJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-3-18-13(16-8-17-18)7-12(15)10-4-9(2)5-11(14)6-10/h4-6,8,12H,3,7,15H2,1-2H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine?
1-(3-bromo-5-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 309.21 g/mol, XLogP of 2.61, 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-methylphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 105002041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).