3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H16N4OS — CID 850612

IUPAC3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC[C@H](Oc1ccccc1)c1nn2c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C18H16N4OS/c1-13(23-15-10-6-3-7-11-15)17-21-22-16(19-20-18(22)24-17)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3/t13-/m0/s1
InChIKeyBMYYJZKHPINFEN-ZDUSSCGKSA-N
MW336.42 g/mol
LogP3.92
Rot. Bonds5

About 3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 850612) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID850612
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC[C@H](Oc1ccccc1)c1nn2c(Cc3ccccc3)nnc2s1
InChIInChI=1S/C18H16N4OS/c1-13(23-15-10-6-3-7-11-15)17-21-22-16(19-20-18(22)24-17)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3/t13-/m0/s1
InChIKeyBMYYJZKHPINFEN-ZDUSSCGKSA-N
XLogP3.92
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-fluorophenyl)methyl]-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985750
3-(azepan-1-ylmethyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95182742
3-benzyl-6-[1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56866497
3-benzyl-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850593
3-(4-methoxyphenyl)-6-(1-phenoxyethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840644
3-(3-methylphenyl)-6-[(1R)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 40976044
3-benzyl-6-(ethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7314733
3-benzyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56871330
4-[(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]aniline
CID 96669147
N-ethyl-N-[[6-[(1R)-1-phenoxypropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
CID 95118997
6-[(1S)-1-(3,5-dimethylphenoxy)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95558981
3-(1-benzofuran-2-yl)-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 97465939

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 850612) is 3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is C[C@H](Oc1ccccc1)c1nn2c(Cc3ccccc3)nnc2s1.
What is the InChIKey of 3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BMYYJZKHPINFEN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-13(23-15-10-6-3-7-11-15)17-21-22-16(19-20-18(22)24-17)12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3/t13-/m0/s1.
What are the key properties of 3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 336.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[(1S)-1-phenoxyethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 850612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).