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

C15H17N5S — CID 114353189

IUPAC3-phenyl-6-(2-pyrrolidin-3-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nnc3sc(CCC4CCNC4)nn23)cc1
InChIInChI=1S/C15H17N5S/c1-2-4-12(5-3-1)14-17-18-15-20(14)19-13(21-15)7-6-11-8-9-16-10-11/h1-5,11,16H,6-10H2
InChIKeyQBZGGHJHBZZQJC-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.39
Rot. Bonds4

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

3-phenyl-6-(2-pyrrolidin-3-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114353189) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-phenyl-6-(2-pyrrolidin-3-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-phenyl-6-(2-pyrrolidin-3-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114353189
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name3-phenyl-6-(2-pyrrolidin-3-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nnc3sc(CCC4CCNC4)nn23)cc1
InChIInChI=1S/C15H17N5S/c1-2-4-12(5-3-1)14-17-18-15-20(14)19-13(21-15)7-6-11-8-9-16-10-11/h1-5,11,16H,6-10H2
InChIKeyQBZGGHJHBZZQJC-UHFFFAOYSA-N
XLogP2.39
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-(2-pyrrolidin-3-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-phenyl-6-(2-pyrrolidin-3-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114353189) is 3-phenyl-6-(2-pyrrolidin-3-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-phenyl-6-(2-pyrrolidin-3-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-phenyl-6-(2-pyrrolidin-3-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2nnc3sc(CCC4CCNC4)nn23)cc1.
What is the InChIKey of 3-phenyl-6-(2-pyrrolidin-3-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QBZGGHJHBZZQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-2-4-12(5-3-1)14-17-18-15-20(14)19-13(21-15)7-6-11-8-9-16-10-11/h1-5,11,16H,6-10H2.
What are the key properties of 3-phenyl-6-(2-pyrrolidin-3-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-phenyl-6-(2-pyrrolidin-3-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 299.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-(2-pyrrolidin-3-ylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114353189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).