3-phenyl-6-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H17N5S — CID 71620591

IUPAC3-phenyl-6-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nnc3sc(CCN4CCCC4)nn23)cc1
InChIInChI=1S/C15H17N5S/c1-2-6-12(7-3-1)14-16-17-15-20(14)18-13(21-15)8-11-19-9-4-5-10-19/h1-3,6-7H,4-5,8-11H2
InChIKeySMRQESIJIPPVOE-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.49
Rot. Bonds4

About 3-phenyl-6-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-phenyl-6-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 71620591) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-phenyl-6-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-phenyl-6-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID71620591
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name3-phenyl-6-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nnc3sc(CCN4CCCC4)nn23)cc1
InChIInChI=1S/C15H17N5S/c1-2-6-12(7-3-1)14-16-17-15-20(14)18-13(21-15)8-11-19-9-4-5-10-19/h1-3,6-7H,4-5,8-11H2
InChIKeySMRQESIJIPPVOE-UHFFFAOYSA-N
XLogP2.49
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-phenyl-6-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 71620591) is 3-phenyl-6-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-phenyl-6-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-phenyl-6-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2nnc3sc(CCN4CCCC4)nn23)cc1.
What is the InChIKey of 3-phenyl-6-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SMRQESIJIPPVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-2-6-12(7-3-1)14-16-17-15-20(14)18-13(21-15)8-11-19-9-4-5-10-19/h1-3,6-7H,4-5,8-11H2.
What are the key properties of 3-phenyl-6-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-phenyl-6-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 299.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 71620591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).