2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole

C19H13N7OS — CID 158023644

IUPAC2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(Cn2nnc3c(Sc4nnc(-c5ccccc5)o4)ncnc32)cc1
InChIInChI=1S/C19H13N7OS/c1-3-7-13(8-4-1)11-26-16-15(22-25-26)18(21-12-20-16)28-19-24-23-17(27-19)14-9-5-2-6-10-14/h1-10,12H,11H2
InChIKeyFGIVJTNRFYGQPU-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.47
Rot. Bonds5

About 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole

2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole (PubChem CID 158023644) has the molecular formula C19H13N7OS and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole
PubChem CID158023644
Molecular FormulaC19H13N7OS
Molecular Weight387.43 g/mol
Exact Mass387.09
IUPAC Name2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole
SMILESc1ccc(Cn2nnc3c(Sc4nnc(-c5ccccc5)o4)ncnc32)cc1
InChIInChI=1S/C19H13N7OS/c1-3-7-13(8-4-1)11-26-16-15(22-25-26)18(21-12-20-16)28-19-24-23-17(27-19)14-9-5-2-6-10-14/h1-10,12H,11H2
InChIKeyFGIVJTNRFYGQPU-UHFFFAOYSA-N
XLogP3.47
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole (CID 158023644) is 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole is c1ccc(Cn2nnc3c(Sc4nnc(-c5ccccc5)o4)ncnc32)cc1.
What is the InChIKey of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole?
The InChIKey is FGIVJTNRFYGQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N7OS/c1-3-7-13(8-4-1)11-26-16-15(22-25-26)18(21-12-20-16)28-19-24-23-17(27-19)14-9-5-2-6-10-14/h1-10,12H,11H2.
What are the key properties of 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole?
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole has a molecular weight of 387.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 158023644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).