6-(3-methylpyrrolidin-3-yl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H14N6S — CID 114353100

IUPAC6-(3-methylpyrrolidin-3-yl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC1(c2nn3c(-c4cccnc4)nnc3s2)CCNC1
InChIInChI=1S/C13H14N6S/c1-13(4-6-15-8-13)11-18-19-10(16-17-12(19)20-11)9-3-2-5-14-7-9/h2-3,5,7,15H,4,6,8H2,1H3
InChIKeyYRTLIECSJFFSLA-UHFFFAOYSA-N
MW286.36 g/mol
LogP1.50
Rot. Bonds2

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

6-(3-methylpyrrolidin-3-yl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114353100) has the molecular formula C13H14N6S and a molecular weight of 286.36 g/mol. Its IUPAC name is 6-(3-methylpyrrolidin-3-yl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3-methylpyrrolidin-3-yl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114353100
Molecular FormulaC13H14N6S
Molecular Weight286.36 g/mol
Exact Mass286.10
IUPAC Name6-(3-methylpyrrolidin-3-yl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC1(c2nn3c(-c4cccnc4)nnc3s2)CCNC1
InChIInChI=1S/C13H14N6S/c1-13(4-6-15-8-13)11-18-19-10(16-17-12(19)20-11)9-3-2-5-14-7-9/h2-3,5,7,15H,4,6,8H2,1H3
InChIKeyYRTLIECSJFFSLA-UHFFFAOYSA-N
XLogP1.50
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylpyrrolidin-3-yl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3-methylpyrrolidin-3-yl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114353100) is 6-(3-methylpyrrolidin-3-yl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3-methylpyrrolidin-3-yl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3-methylpyrrolidin-3-yl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC1(c2nn3c(-c4cccnc4)nnc3s2)CCNC1.
What is the InChIKey of 6-(3-methylpyrrolidin-3-yl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YRTLIECSJFFSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6S/c1-13(4-6-15-8-13)11-18-19-10(16-17-12(19)20-11)9-3-2-5-14-7-9/h2-3,5,7,15H,4,6,8H2,1H3.
What are the key properties of 6-(3-methylpyrrolidin-3-yl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3-methylpyrrolidin-3-yl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 286.36 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylpyrrolidin-3-yl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114353100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).