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

C25H34N4O3S — CID 135696138

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

2-ethylsulfanyl-9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135696138) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-ethylsulfanyl-9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-ethylsulfanyl-9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135696138
• Molecular Formula: C25H34N4O3S
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.24
• IUPAC Name: 2-ethylsulfanyl-9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCSc1nc2n(n1)C(c1ccc(OCCC(C)C)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C25H34N4O3S/c1-7-33-24-27-23-26-17-13-25(4,5)14-18(30)21(17)22(29(23)28-24)16-8-9-19(20(12-16)31-6)32-11-10-15(2)3/h8-9,12,15,22H,7,10-11,13-14H2,1-6H3,(H,26,27,28)
• InChIKey: NFJHDPGYTIAAKA-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-ethylsulfanyl-9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135696138) is 2-ethylsulfanyl-9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 2-ethylsulfanyl-9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCSc1nc2n(n1)C(c1ccc(OCCC(C)C)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2.

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

The InChIKey is NFJHDPGYTIAAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-7-33-24-27-23-26-17-13-25(4,5)14-18(30)21(17)22(29(23)28-24)16-8-9-19(20(12-16)31-6)32-11-10-15(2)3/h8-9,12,15,22H,7,10-11,13-14H2,1-6H3,(H,26,27,28).

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

2-ethylsulfanyl-9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 470.64 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanyl-9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135696138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).