N-ethyl-N-[[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine

C17H23N5S — CID 52903156

IUPACN-ethyl-N-[[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
SMILESCCN(CC)Cc1nnc2sc(CCCc3ccccc3)nn12
InChIInChI=1S/C17H23N5S/c1-3-21(4-2)13-15-18-19-17-22(15)20-16(23-17)12-8-11-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3
InChIKeyVNHUEEUQBOTJFB-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.20
Rot. Bonds8

About N-ethyl-N-[[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine

N-ethyl-N-[[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine (PubChem CID 52903156) has the molecular formula C17H23N5S and a molecular weight of 329.47 g/mol. Its IUPAC name is N-ethyl-N-[[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
PubChem CID52903156
Molecular FormulaC17H23N5S
Molecular Weight329.47 g/mol
Exact Mass329.17
IUPAC NameN-ethyl-N-[[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
SMILESCCN(CC)Cc1nnc2sc(CCCc3ccccc3)nn12
InChIInChI=1S/C17H23N5S/c1-3-21(4-2)13-15-18-19-17-22(15)20-16(23-17)12-8-11-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3
InChIKeyVNHUEEUQBOTJFB-UHFFFAOYSA-N
XLogP3.20
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[3-(diethylaminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione
CID 56736857
3-(4-methylphenyl)-6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71820965
[3-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methanamine
CID 28812237
N-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine
CID 47001974
N-ethyl-N-[[6-[(1R)-1-phenoxypropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
CID 95118997
3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7314733
N-ethyl-N-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
CID 50944753
4-[[6-(2-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]morpholine
CID 45492546
3-benzyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850593
N-ethyl-N-[[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
CID 71963863
6-benzyl-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850641
3-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-propan-2-ylpropan-1-amine
CID 114353253

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine (CID 52903156) is N-ethyl-N-[[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-ethyl-N-[[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine is CCN(CC)Cc1nnc2sc(CCCc3ccccc3)nn12.
What is the InChIKey of N-ethyl-N-[[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine?
The InChIKey is VNHUEEUQBOTJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5S/c1-3-21(4-2)13-15-18-19-17-22(15)20-16(23-17)12-8-11-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3.
What are the key properties of N-ethyl-N-[[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine?
N-ethyl-N-[[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine has a molecular weight of 329.47 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 52903156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).