1-(3-bromothiophen-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine

C15H21BrN4S — CID 43791295

IUPAC1-(3-bromothiophen-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine
SMILESCC(NC(C)c1nnc2n1CCCCC2)c1sccc1Br
InChIInChI=1S/C15H21BrN4S/c1-10(14-12(16)7-9-21-14)17-11(2)15-19-18-13-6-4-3-5-8-20(13)15/h7,9-11,17H,3-6,8H2,1-2H3
InChIKeyDZPJCYKJKXOXQQ-UHFFFAOYSA-N
MW369.33 g/mol
LogP4.24
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine

1-(3-bromothiophen-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine (PubChem CID 43791295) has the molecular formula C15H21BrN4S and a molecular weight of 369.33 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine
PubChem CID43791295
Molecular FormulaC15H21BrN4S
Molecular Weight369.33 g/mol
Exact Mass368.07
IUPAC Name1-(3-bromothiophen-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine
SMILESCC(NC(C)c1nnc2n1CCCCC2)c1sccc1Br
InChIInChI=1S/C15H21BrN4S/c1-10(14-12(16)7-9-21-14)17-11(2)15-19-18-13-6-4-3-5-8-20(13)15/h7,9-11,17H,3-6,8H2,1-2H3
InChIKeyDZPJCYKJKXOXQQ-UHFFFAOYSA-N
XLogP4.24
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-bromothiophen-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine with MolForge

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Related Compounds

1-(5-methylfuran-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine
CID 43746959
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-phenylethanamine
CID 43748158
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentan-2-amine
CID 43746948
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-ethylphenyl)ethanamine
CID 43748123
N-[(4-bromothiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 75422445
N-[(5-bromothiophen-3-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43746961
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hexan-3-amine
CID 103920945
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-(thiophen-3-ylmethyl)ethanamine
CID 71929315
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexanamine
CID 43746944
2,6-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine
CID 43746932
N-[1-(3-bromothiophen-2-yl)ethyl]-3-piperidin-1-ylpropan-1-amine
CID 43768298
1-cyclopropyl-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]ethanamine
CID 43748151

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine?
The IUPAC name of 1-(3-bromothiophen-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine (CID 43791295) is 1-(3-bromothiophen-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine is CC(NC(C)c1nnc2n1CCCCC2)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine?
The InChIKey is DZPJCYKJKXOXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4S/c1-10(14-12(16)7-9-21-14)17-11(2)15-19-18-13-6-4-3-5-8-20(13)15/h7,9-11,17H,3-6,8H2,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine?
1-(3-bromothiophen-2-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine has a molecular weight of 369.33 g/mol, XLogP of 4.24, 4 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)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine is sourced from PubChem (CID 43791295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).