3-(phenoxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine

C19H20N4OS — CID 10861123

IUPAC3-(phenoxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine
SMILESC[C@@H](c1ccccc1)N1CSc2nnc(COc3ccccc3)n2C1
InChIInChI=1S/C19H20N4OS/c1-15(16-8-4-2-5-9-16)22-13-23-18(20-21-19(23)25-14-22)12-24-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3/t15-/m0/s1
InChIKeyZWCBGCPCRVMFOM-HNNXBMFYSA-N
MW352.46 g/mol
LogP3.94
Rot. Bonds5

About 3-(phenoxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine

3-(phenoxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine (PubChem CID 10861123) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-(phenoxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine.

Molecular Properties

Compound Name3-(phenoxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine
PubChem CID10861123
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name3-(phenoxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine
SMILESC[C@@H](c1ccccc1)N1CSc2nnc(COc3ccccc3)n2C1
InChIInChI=1S/C19H20N4OS/c1-15(16-8-4-2-5-9-16)22-13-23-18(20-21-19(23)25-14-22)12-24-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3/t15-/m0/s1
InChIKeyZWCBGCPCRVMFOM-HNNXBMFYSA-N
XLogP3.94
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(naphthalen-2-yloxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine
CID 11112191
5-methyl-2-(phenoxymethyl)-1-propan-2-ylimidazole
CID 117188585
N,4-diethyl-5-(phenoxymethyl)-1,2,4-triazol-3-amine
CID 112596730
5-bromo-2-(phenoxymethyl)-1-propan-2-ylimidazole
CID 117188587
3,5-bis(phenoxymethyl)-1,2,4-triazol-4-amine
CID 626571
3-(phenoxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865870
1-[1-(4-phenylmethoxyphenyl)ethyl]azetidin-3-amine
CID 65245145
1-[1-(4-phenylmethoxyphenyl)ethyl]piperidin-4-one
CID 167714155
6-(4-ethoxyphenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520416
3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole
CID 52727884
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
4-benzyl-3-[6-[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]hexyl]-5-(phenoxymethyl)-1,2,4-triazole
CID 11479040

Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine?
The IUPAC name of 3-(phenoxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine (CID 10861123) is 3-(phenoxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine.
What is the SMILES notation for 3-(phenoxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine?
The canonical SMILES for 3-(phenoxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine is C[C@@H](c1ccccc1)N1CSc2nnc(COc3ccccc3)n2C1.
What is the InChIKey of 3-(phenoxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine?
The InChIKey is ZWCBGCPCRVMFOM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-15(16-8-4-2-5-9-16)22-13-23-18(20-21-19(23)25-14-22)12-24-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3/t15-/m0/s1.
What are the key properties of 3-(phenoxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine?
3-(phenoxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine has a molecular weight of 352.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-6-[(1S)-1-phenylethyl]-5,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,5]thiadiazine is sourced from PubChem (CID 10861123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).