1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine

C12H16Br2N4S — CID 105002266

IUPAC1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCNC(Cc1ncnn1CC)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H16Br2N4S/c1-3-15-9(10-5-8(13)12(14)19-10)6-11-16-7-17-18(11)4-2/h5,7,9,15H,3-4,6H2,1-2H3
InChIKeyOMTAJWRRBJREMR-UHFFFAOYSA-N
MW408.16 g/mol
LogP3.78
Rot. Bonds6

About 1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine

1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 105002266) has the molecular formula C12H16Br2N4S and a molecular weight of 408.16 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID105002266
Molecular FormulaC12H16Br2N4S
Molecular Weight408.16 g/mol
Exact Mass405.95
IUPAC Name1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCNC(Cc1ncnn1CC)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H16Br2N4S/c1-3-15-9(10-5-8(13)12(14)19-10)6-11-16-7-17-18(11)4-2/h5,7,9,15H,3-4,6H2,1-2H3
InChIKeyOMTAJWRRBJREMR-UHFFFAOYSA-N
XLogP3.78
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.16
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 104997493
1-(2-bromo-4-chlorophenyl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 107993991
1-(2,5-dimethylpyrazol-3-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105161757
1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-methyltetrazol-5-yl)ethanamine
CID 107065425
1-(4,5-dibromothiophen-2-yl)-N-ethylethane-1,2-diamine
CID 102839030
1-(2,5-dibromophenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003171
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(1-methylimidazol-2-yl)ethanamine
CID 105011239
1-(3,5-dichloro-2-pyridinyl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 79780328
1-(4,5-dibromothiophen-2-yl)-N-ethylpentan-1-amine
CID 80533934
N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)-1-thieno[3,2-b]pyridin-6-ylethanamine
CID 81153919
N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methoxypentan-2-amine
CID 116715785
1-(4,5-dibromothiophen-2-yl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 104997576

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine (CID 105002266) is 1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine is CCNC(Cc1ncnn1CC)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is OMTAJWRRBJREMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N4S/c1-3-15-9(10-5-8(13)12(14)19-10)6-11-16-7-17-18(11)4-2/h5,7,9,15H,3-4,6H2,1-2H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine?
1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 408.16 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-N-ethyl-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 105002266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).