5-(5-tert-butylsulfinyl-2-propoxyphenyl)triazolo[4,5-d]pyrimidin-7-one

C17H19N5O3S — CID 57165726

IUPAC5-(5-tert-butylsulfinyl-2-propoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCCCOc1ccc(S(=O)C(C)(C)C)cc1C1=NC(=O)C2=NN=NC2=N1
InChIInChI=1S/C17H19N5O3S/c1-5-8-25-12-7-6-10(26(24)17(2,3)4)9-11(12)14-18-15-13(16(23)19-14)20-22-21-15/h6-7,9H,5,8H2,1-4H3
InChIKeyDVWWLOLKJXOOQS-UHFFFAOYSA-N
MW373.44 g/mol
LogP2.89
Rot. Bonds5

About 5-(5-tert-butylsulfinyl-2-propoxyphenyl)triazolo[4,5-d]pyrimidin-7-one

5-(5-tert-butylsulfinyl-2-propoxyphenyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 57165726) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 5-(5-tert-butylsulfinyl-2-propoxyphenyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(5-tert-butylsulfinyl-2-propoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID57165726
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name5-(5-tert-butylsulfinyl-2-propoxyphenyl)triazolo[4,5-d]pyrimidin-7-one
SMILESCCCOc1ccc(S(=O)C(C)(C)C)cc1C1=NC(=O)C2=NN=NC2=N1
InChIInChI=1S/C17H19N5O3S/c1-5-8-25-12-7-6-10(26(24)17(2,3)4)9-11(12)14-18-15-13(16(23)19-14)20-22-21-15/h6-7,9H,5,8H2,1-4H3
InChIKeyDVWWLOLKJXOOQS-UHFFFAOYSA-N
XLogP2.89
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(5-tert-butylsulfinyl-2-propoxyphenyl)triazolo[4,5-d]pyrimidin-7-one 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 5-(5-tert-butylsulfinyl-2-propoxyphenyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(5-tert-butylsulfinyl-2-propoxyphenyl)triazolo[4,5-d]pyrimidin-7-one (CID 57165726) is 5-(5-tert-butylsulfinyl-2-propoxyphenyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(5-tert-butylsulfinyl-2-propoxyphenyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(5-tert-butylsulfinyl-2-propoxyphenyl)triazolo[4,5-d]pyrimidin-7-one is CCCOc1ccc(S(=O)C(C)(C)C)cc1C1=NC(=O)C2=NN=NC2=N1.
What is the InChIKey of 5-(5-tert-butylsulfinyl-2-propoxyphenyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is DVWWLOLKJXOOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-5-8-25-12-7-6-10(26(24)17(2,3)4)9-11(12)14-18-15-13(16(23)19-14)20-22-21-15/h6-7,9H,5,8H2,1-4H3.
What are the key properties of 5-(5-tert-butylsulfinyl-2-propoxyphenyl)triazolo[4,5-d]pyrimidin-7-one?
5-(5-tert-butylsulfinyl-2-propoxyphenyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 373.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butylsulfinyl-2-propoxyphenyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 57165726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).