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

C14H19BrN4S — CID 43746961

IUPACN-[(5-bromothiophen-3-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESCC(NCc1csc(Br)c1)c1nnc2n1CCCCC2
InChIInChI=1S/C14H19BrN4S/c1-10(16-8-11-7-12(15)20-9-11)14-18-17-13-5-3-2-4-6-19(13)14/h7,9-10,16H,2-6,8H2,1H3
InChIKeyLOWQKJPEHGPISB-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.68
Rot. Bonds4

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

N-[(5-bromothiophen-3-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (PubChem CID 43746961) has the molecular formula C14H19BrN4S and a molecular weight of 355.31 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
PubChem CID43746961
Molecular FormulaC14H19BrN4S
Molecular Weight355.31 g/mol
Exact Mass354.05
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESCC(NCc1csc(Br)c1)c1nnc2n1CCCCC2
InChIInChI=1S/C14H19BrN4S/c1-10(16-8-11-7-12(15)20-9-11)14-18-17-13-5-3-2-4-6-19(13)14/h7,9-10,16H,2-6,8H2,1H3
InChIKeyLOWQKJPEHGPISB-UHFFFAOYSA-N
XLogP3.68
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-(thiophen-3-ylmethyl)ethanamine
CID 71929315
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811832
N-(pyridin-3-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43426023
5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide
CID 93318536
(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 96510770
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 97217152
3-[(5-bromothiophen-3-yl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71894607
N-[(4-chlorothiophen-2-yl)methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 79420420
N-[(5-methylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 71929427
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43433228
2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine
CID 61325147

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The IUPAC name of 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) is N-[(5-bromothiophen-3-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is CC(NCc1csc(Br)c1)c1nnc2n1CCCCC2.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The InChIKey is LOWQKJPEHGPISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4S/c1-10(16-8-11-7-12(15)20-9-11)14-18-17-13-5-3-2-4-6-19(13)14/h7,9-10,16H,2-6,8H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
N-[(5-bromothiophen-3-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine has a molecular weight of 355.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is sourced from PubChem (CID 43746961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).