6-(2,3-dihydro-1H-indol-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C12H11N5S — CID 114351952

IUPAC6-(2,3-dihydro-1H-indol-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(C3Cc4ccccc4N3)nn12
InChIInChI=1S/C12H11N5S/c1-7-14-15-12-17(7)16-11(18-12)10-6-8-4-2-3-5-9(8)13-10/h2-5,10,13H,6H2,1H3
InChIKeyIYRYDWDWVLUTOM-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.20
Rot. Bonds1

About 6-(2,3-dihydro-1H-indol-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2,3-dihydro-1H-indol-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114351952) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 6-(2,3-dihydro-1H-indol-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2,3-dihydro-1H-indol-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114351952
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name6-(2,3-dihydro-1H-indol-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(C3Cc4ccccc4N3)nn12
InChIInChI=1S/C12H11N5S/c1-7-14-15-12-17(7)16-11(18-12)10-6-8-4-2-3-5-9(8)13-10/h2-5,10,13H,6H2,1H3
InChIKeyIYRYDWDWVLUTOM-UHFFFAOYSA-N
XLogP2.20
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1H-indol-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2,3-dihydro-1H-indol-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114351952) is 6-(2,3-dihydro-1H-indol-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2,3-dihydro-1H-indol-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2,3-dihydro-1H-indol-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nnc2sc(C3Cc4ccccc4N3)nn12.
What is the InChIKey of 6-(2,3-dihydro-1H-indol-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is IYRYDWDWVLUTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c1-7-14-15-12-17(7)16-11(18-12)10-6-8-4-2-3-5-9(8)13-10/h2-5,10,13H,6H2,1H3.
What are the key properties of 6-(2,3-dihydro-1H-indol-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2,3-dihydro-1H-indol-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 257.32 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1H-indol-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114351952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).