N-[[1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine

C14H20BrN5S — CID 107960297

IUPACN-[[1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(c2n[nH]c(-c3csc(Br)c3)n2)CC1
InChIInChI=1S/C14H20BrN5S/c1-2-16-8-10-3-5-20(6-4-10)14-17-13(18-19-14)11-7-12(15)21-9-11/h7,9-10,16H,2-6,8H2,1H3,(H,17,18,19)
InChIKeyLNJXUSBRKGGSHX-UHFFFAOYSA-N
MW370.32 g/mol
LogP3.12
Rot. Bonds5

About N-[[1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine

N-[[1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine (PubChem CID 107960297) has the molecular formula C14H20BrN5S and a molecular weight of 370.32 g/mol. Its IUPAC name is N-[[1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine
PubChem CID107960297
Molecular FormulaC14H20BrN5S
Molecular Weight370.32 g/mol
Exact Mass369.06
IUPAC NameN-[[1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(c2n[nH]c(-c3csc(Br)c3)n2)CC1
InChIInChI=1S/C14H20BrN5S/c1-2-16-8-10-3-5-20(6-4-10)14-17-13(18-19-14)11-7-12(15)21-9-11/h7,9-10,16H,2-6,8H2,1H3,(H,17,18,19)
InChIKeyLNJXUSBRKGGSHX-UHFFFAOYSA-N
XLogP3.12
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine with MolForge

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Related Compounds

1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 114021099
N-[[1-[5-(5-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine
CID 102799318
N-[[1-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]ethanamine
CID 102799345
N-[[1-[5-(5-chlorofuran-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine
CID 106683946
N-[[1-[5-(thiolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine
CID 102799312
1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800470
N-[[1-(5-butan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]ethanamine
CID 102799372
N-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl]ethanamine
CID 62592824
[1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800773
N-methyl-1-[1-(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
CID 102800138
N-methyl-1-[1-[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800136
1-[1-[5-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]-N-methylmethanamine
CID 102800061

Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine (CID 107960297) is N-[[1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine is CCNCC1CCN(c2n[nH]c(-c3csc(Br)c3)n2)CC1.
What is the InChIKey of N-[[1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine?
The InChIKey is LNJXUSBRKGGSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN5S/c1-2-16-8-10-3-5-20(6-4-10)14-17-13(18-19-14)11-7-12(15)21-9-11/h7,9-10,16H,2-6,8H2,1H3,(H,17,18,19).
What are the key properties of N-[[1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine?
N-[[1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine has a molecular weight of 370.32 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 107960297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).