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

C27H30N4O3S — CID 135696080

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

2-ethylsulfanyl-9-(3-methoxy-4-phenylmethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135696080) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-ethylsulfanyl-9-(3-methoxy-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135696080
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: 2-ethylsulfanyl-9-(3-methoxy-4-phenylmethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCSc1nc2n(n1)C(c1ccc(OCc3ccccc3)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C27H30N4O3S/c1-5-35-26-29-25-28-19-14-27(2,3)15-20(32)23(19)24(31(25)30-26)18-11-12-21(22(13-18)33-4)34-16-17-9-7-6-8-10-17/h6-13,24H,5,14-16H2,1-4H3,(H,28,29,30)
• InChIKey: VFYWTLUASPYZCA-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	5.64
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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135696080) is 2-ethylsulfanyl-9-(3-methoxy-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCSc1nc2n(n1)C(c1ccc(OCc3ccccc3)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2.

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

The InChIKey is VFYWTLUASPYZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-5-35-26-29-25-28-19-14-27(2,3)15-20(32)23(19)24(31(25)30-26)18-11-12-21(22(13-18)33-4)34-16-17-9-7-6-8-10-17/h6-13,24H,5,14-16H2,1-4H3,(H,28,29,30).

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

2-ethylsulfanyl-9-(3-methoxy-4-phenylmethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 490.63 g/mol, XLogP of 5.64, 7 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-phenylmethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135696080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).