2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole

C12H8N6OS — CID 7126225

IUPAC2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole
SMILESCn1nnc2c(Sc3nc4ccccc4o3)ncnc21
InChIInChI=1S/C12H8N6OS/c1-18-10-9(16-17-18)11(14-6-13-10)20-12-15-7-4-2-3-5-8(7)19-12/h2-6H,1H3
InChIKeyCJKBBZRUYLINAA-UHFFFAOYSA-N
MW284.30 g/mol
LogP2.05
Rot. Bonds2

About 2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole

2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole (PubChem CID 7126225) has the molecular formula C12H8N6OS and a molecular weight of 284.30 g/mol. Its IUPAC name is 2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole
PubChem CID7126225
Molecular FormulaC12H8N6OS
Molecular Weight284.30 g/mol
Exact Mass284.05
IUPAC Name2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole
SMILESCn1nnc2c(Sc3nc4ccccc4o3)ncnc21
InChIInChI=1S/C12H8N6OS/c1-18-10-9(16-17-18)11(14-6-13-10)20-12-15-7-4-2-3-5-8(7)19-12/h2-6H,1H3
InChIKeyCJKBBZRUYLINAA-UHFFFAOYSA-N
XLogP2.05
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole 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-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole?
The IUPAC name of 2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole (CID 7126225) is 2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole.
What is the SMILES notation for 2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole?
The canonical SMILES for 2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole is Cn1nnc2c(Sc3nc4ccccc4o3)ncnc21.
What is the InChIKey of 2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole?
The InChIKey is CJKBBZRUYLINAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6OS/c1-18-10-9(16-17-18)11(14-6-13-10)20-12-15-7-4-2-3-5-8(7)19-12/h2-6H,1H3.
What are the key properties of 2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole?
2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole has a molecular weight of 284.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole is sourced from PubChem (CID 7126225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).