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

C17H23N5OS — CID 95118997

IUPACN-ethyl-N-[[6-[(1R)-1-phenoxypropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
SMILESCC[C@@H](Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1
InChIInChI=1S/C17H23N5OS/c1-4-14(23-13-10-8-7-9-11-13)16-20-22-15(12-21(5-2)6-3)18-19-17(22)24-16/h7-11,14H,4-6,12H2,1-3H3/t14-/m1/s1
InChIKeyWHYUZULGNZSKAX-CQSZACIVSA-N
MW345.47 g/mol
LogP3.56
Rot. Bonds8

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

N-ethyl-N-[[6-[(1R)-1-phenoxypropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine (PubChem CID 95118997) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is N-ethyl-N-[[6-[(1R)-1-phenoxypropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-N-[[6-[(1R)-1-phenoxypropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
PubChem CID95118997
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC NameN-ethyl-N-[[6-[(1R)-1-phenoxypropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
SMILESCC[C@@H](Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1
InChIInChI=1S/C17H23N5OS/c1-4-14(23-13-10-8-7-9-11-13)16-20-22-15(12-21(5-2)6-3)18-19-17(22)24-16/h7-11,14H,4-6,12H2,1-3H3/t14-/m1/s1
InChIKeyWHYUZULGNZSKAX-CQSZACIVSA-N
XLogP3.56
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-fluorophenoxy)methyl]-6-(1-phenoxypropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840666
3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850612
N-ethyl-N-[[6-(3-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
CID 52903156
N-ethyl-N-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
CID 50944753
3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95182742
3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985750
5-(1-phenoxypropyl)-1,3,4-thiadiazol-2-amine
CID 2771921
N-ethyl-N-[[6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
CID 56593190
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
N-ethyl-N-[(6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]ethanamine
CID 47001974
3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56881068
2-[5-[3-(diethylaminomethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentyl]isoindole-1,3-dione
CID 56736857

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[6-[(1R)-1-phenoxypropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine?
The IUPAC name of N-ethyl-N-[[6-[(1R)-1-phenoxypropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine (CID 95118997) is N-ethyl-N-[[6-[(1R)-1-phenoxypropyl]-[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-[(1R)-1-phenoxypropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-ethyl-N-[[6-[(1R)-1-phenoxypropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine is CC[C@@H](Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1.
What is the InChIKey of N-ethyl-N-[[6-[(1R)-1-phenoxypropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine?
The InChIKey is WHYUZULGNZSKAX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-4-14(23-13-10-8-7-9-11-13)16-20-22-15(12-21(5-2)6-3)18-19-17(22)24-16/h7-11,14H,4-6,12H2,1-3H3/t14-/m1/s1.
What are the key properties of N-ethyl-N-[[6-[(1R)-1-phenoxypropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine?
N-ethyl-N-[[6-[(1R)-1-phenoxypropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine has a molecular weight of 345.47 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[6-[(1R)-1-phenoxypropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 95118997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).