1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine

C12H17BrN4S — CID 105000135

IUPAC1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCC(C)Cn1ncnc1CC(N)c1sccc1Br
InChIInChI=1S/C12H17BrN4S/c1-8(2)6-17-11(15-7-16-17)5-10(14)12-9(13)3-4-18-12/h3-4,7-8,10H,5-6,14H2,1-2H3
InChIKeyNYWPLEUEBGMEDV-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.00
Rot. Bonds5

About 1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine

1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 105000135) has the molecular formula C12H17BrN4S and a molecular weight of 329.27 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID105000135
Molecular FormulaC12H17BrN4S
Molecular Weight329.27 g/mol
Exact Mass328.04
IUPAC Name1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCC(C)Cn1ncnc1CC(N)c1sccc1Br
InChIInChI=1S/C12H17BrN4S/c1-8(2)6-17-11(15-7-16-17)5-10(14)12-9(13)3-4-18-12/h3-4,7-8,10H,5-6,14H2,1-2H3
InChIKeyNYWPLEUEBGMEDV-UHFFFAOYSA-N
XLogP3.00
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromothiophen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002274
1-(3-ethylthiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999929
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 105000137
1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 82809313
1-(3-bromothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 113298221
1-(6-methoxypyridazin-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 103373872
1-(3-chlorothiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999739
2-(4-bromophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 79437922
(1S)-1-(3-bromothiophen-2-yl)-4-methylpentan-1-amine;hydrochloride
CID 171230637
1-(3-chloro-4-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 104999957
1-(3-bromothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 115821985
1-(3-chlorothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997878

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine (CID 105000135) is 1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine is CC(C)Cn1ncnc1CC(N)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is NYWPLEUEBGMEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4S/c1-8(2)6-17-11(15-7-16-17)5-10(14)12-9(13)3-4-18-12/h3-4,7-8,10H,5-6,14H2,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine?
1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 329.27 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 105000135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).