2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hexoxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C31H37ClN4O3S — CID 135663256

About 2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hexoxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hexoxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135663256) has the molecular formula C31H37ClN4O3S and a molecular weight of 581.18 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hexoxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hexoxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135663256
• Molecular Formula: C31H37ClN4O3S
• Molecular Weight: 581.18 g/mol
• Exact Mass: 580.23
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hexoxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc1OC
• InChI: InChI=1S/C31H37ClN4O3S/c1-5-6-7-10-15-39-25-14-13-20(16-26(25)38-4)28-27-23(17-31(2,3)18-24(27)37)33-29-34-30(35-36(28)29)40-19-21-11-8-9-12-22(21)32/h8-9,11-14,16,28H,5-7,10,15,17-19H2,1-4H3,(H,33,34,35)
• InChIKey: HDCVZVUNBDFLDV-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.18
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hexoxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hexoxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135663256) is 2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hexoxy-3-methoxyphenyl)-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-[(2-chlorophenyl)methylsulfanyl]-9-(4-hexoxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hexoxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc1OC.

What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hexoxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is HDCVZVUNBDFLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O3S/c1-5-6-7-10-15-39-25-14-13-20(16-26(25)38-4)28-27-23(17-31(2,3)18-24(27)37)33-29-34-30(35-36(28)29)40-19-21-11-8-9-12-22(21)32/h8-9,11-14,16,28H,5-7,10,15,17-19H2,1-4H3,(H,33,34,35).

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

2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hexoxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 581.18 g/mol, XLogP of 7.85, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hexoxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135663256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).