1-[(5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one

C15H16N4OS — CID 43817151

About 1-[(5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one

1-[(5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one (PubChem CID 43817151) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-[(5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one
• PubChem CID: 43817151
• Molecular Formula: C15H16N4OS
• Molecular Weight: 300.39 g/mol
• Exact Mass: 300.10
• IUPAC Name: 1-[(5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one
• SMILES: CC(=O)CSc1nnc2c3ccccc3nc(C(C)C)n12
• InChI: InChI=1S/C15H16N4OS/c1-9(2)13-16-12-7-5-4-6-11(12)14-17-18-15(19(13)14)21-8-10(3)20/h4-7,9H,8H2,1-3H3
• InChIKey: NOFAORKUZZUQKW-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 60.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.39
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one?

The IUPAC name of 1-[(5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one (CID 43817151) is 1-[(5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one.

What is the SMILES notation for 1-[(5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one?

The canonical SMILES for 1-[(5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one is CC(=O)CSc1nnc2c3ccccc3nc(C(C)C)n12.

What is the InChIKey of 1-[(5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one?

The InChIKey is NOFAORKUZZUQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-9(2)13-16-12-7-5-4-6-11(12)14-17-18-15(19(13)14)21-8-10(3)20/h4-7,9H,8H2,1-3H3.

What are the key properties of 1-[(5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one?

1-[(5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one has a molecular weight of 300.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 43817151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).