3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H15N5OS — CID 114355187

IUPAC3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOCc1nnc2sc(-c3ccc4c(c3)CCCN4)nn12
InChIInChI=1S/C14H15N5OS/c1-20-8-12-16-17-14-19(12)18-13(21-14)10-4-5-11-9(7-10)3-2-6-15-11/h4-5,7,15H,2-3,6,8H2,1H3
InChIKeyTVLXCTAHLYPFQN-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.36
Rot. Bonds3

About 3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114355187) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114355187
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOCc1nnc2sc(-c3ccc4c(c3)CCCN4)nn12
InChIInChI=1S/C14H15N5OS/c1-20-8-12-16-17-14-19(12)18-13(21-14)10-4-5-11-9(7-10)3-2-6-15-11/h4-5,7,15H,2-3,6,8H2,1H3
InChIKeyTVLXCTAHLYPFQN-UHFFFAOYSA-N
XLogP2.36
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114355187) is 3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COCc1nnc2sc(-c3ccc4c(c3)CCCN4)nn12.
What is the InChIKey of 3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is TVLXCTAHLYPFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-20-8-12-16-17-14-19(12)18-13(21-14)10-4-5-11-9(7-10)3-2-6-15-11/h4-5,7,15H,2-3,6,8H2,1H3.
What are the key properties of 3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 301.38 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114355187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).