6,6-dimethyl-2-propylsulfanyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C19H23N5OS — CID 135693833

About 6,6-dimethyl-2-propylsulfanyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

6,6-dimethyl-2-propylsulfanyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135693833) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is 6,6-dimethyl-2-propylsulfanyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 6,6-dimethyl-2-propylsulfanyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135693833
• Molecular Formula: C19H23N5OS
• Molecular Weight: 369.49 g/mol
• Exact Mass: 369.16
• IUPAC Name: 6,6-dimethyl-2-propylsulfanyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCSc1nc2n(n1)C(c1cccnc1)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C19H23N5OS/c1-4-8-26-18-22-17-21-13-9-19(2,3)10-14(25)15(13)16(24(17)23-18)12-6-5-7-20-11-12/h5-7,11,16H,4,8-10H2,1-3H3,(H,21,22,23)
• InChIKey: VGSFAPIWFSSEFG-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.49
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-propylsulfanyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 6,6-dimethyl-2-propylsulfanyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135693833) is 6,6-dimethyl-2-propylsulfanyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 6,6-dimethyl-2-propylsulfanyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 6,6-dimethyl-2-propylsulfanyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCSc1nc2n(n1)C(c1cccnc1)C1=C(CC(C)(C)CC1=O)N2.

What is the InChIKey of 6,6-dimethyl-2-propylsulfanyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is VGSFAPIWFSSEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-4-8-26-18-22-17-21-13-9-19(2,3)10-14(25)15(13)16(24(17)23-18)12-6-5-7-20-11-12/h5-7,11,16H,4,8-10H2,1-3H3,(H,21,22,23).

What are the key properties of 6,6-dimethyl-2-propylsulfanyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

6,6-dimethyl-2-propylsulfanyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 369.49 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-2-propylsulfanyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135693833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).