9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C26H36N4O3S — CID 135806762

About 9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135806762) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is 9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135806762
• Molecular Formula: C26H36N4O3S
• Molecular Weight: 484.67 g/mol
• Exact Mass: 484.25
• IUPAC Name: 9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OCCC(C)C)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C26H36N4O3S/c1-7-12-34-25-28-24-27-18-14-26(4,5)15-19(31)22(18)23(30(24)29-25)17-8-9-20(21(13-17)32-6)33-11-10-16(2)3/h8-9,13,16,23H,7,10-12,14-15H2,1-6H3,(H,27,28,29)
• InChIKey: DSGVZWGWEOBZIL-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.67
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135806762) is 9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCSc1nc2n(n1)C(c1ccc(OCCC(C)C)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2.

What is the InChIKey of 9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is DSGVZWGWEOBZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S/c1-7-12-34-25-28-24-27-18-14-26(4,5)15-19(31)22(18)23(30(24)29-25)17-8-9-20(21(13-17)32-6)33-11-10-16(2)3/h8-9,13,16,23H,7,10-12,14-15H2,1-6H3,(H,27,28,29).

What are the key properties of 9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 484.67 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135806762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).