(6S)-6-(2-methoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H16N4O2S — CID 7052164

IUPAC(6S)-6-(2-methoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1[C@H]1Nn2c(COc3ccccc3)nnc2S1
InChIInChI=1S/C17H16N4O2S/c1-22-14-10-6-5-9-13(14)16-20-21-15(18-19-17(21)24-16)11-23-12-7-3-2-4-8-12/h2-10,16,20H,11H2,1H3/t16-/m0/s1
InChIKeyRFMQOJYDKNTHRT-INIZCTEOSA-N
MW340.41 g/mol
LogP3.21
Rot. Bonds5

About (6S)-6-(2-methoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

(6S)-6-(2-methoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 7052164) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (6S)-6-(2-methoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name(6S)-6-(2-methoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID7052164
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name(6S)-6-(2-methoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1[C@H]1Nn2c(COc3ccccc3)nnc2S1
InChIInChI=1S/C17H16N4O2S/c1-22-14-10-6-5-9-13(14)16-20-21-15(18-19-17(21)24-16)11-23-12-7-3-2-4-8-12/h2-10,16,20H,11H2,1H3/t16-/m0/s1
InChIKeyRFMQOJYDKNTHRT-INIZCTEOSA-N
XLogP3.21
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-methoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of (6S)-6-(2-methoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 7052164) is (6S)-6-(2-methoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for (6S)-6-(2-methoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for (6S)-6-(2-methoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccccc1[C@H]1Nn2c(COc3ccccc3)nnc2S1.
What is the InChIKey of (6S)-6-(2-methoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RFMQOJYDKNTHRT-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-22-14-10-6-5-9-13(14)16-20-21-15(18-19-17(21)24-16)11-23-12-7-3-2-4-8-12/h2-10,16,20H,11H2,1H3/t16-/m0/s1.
What are the key properties of (6S)-6-(2-methoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
(6S)-6-(2-methoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 340.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-methoxyphenyl)-3-(phenoxymethyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 7052164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).