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

C29H33ClN4O2S — CID 135790119

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

2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-[4-(3-methylbutoxy)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135790119) has the molecular formula C29H33ClN4O2S and a molecular weight of 537.13 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-[4-(3-methylbutoxy)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-[4-(3-methylbutoxy)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135790119
• Molecular Formula: C29H33ClN4O2S
• Molecular Weight: 537.13 g/mol
• Exact Mass: 536.20
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-[4-(3-methylbutoxy)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CC(C)CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc1
• InChI: InChI=1S/C29H33ClN4O2S/c1-18(2)13-14-36-21-11-9-19(10-12-21)26-25-23(15-29(3,4)16-24(25)35)31-27-32-28(33-34(26)27)37-17-20-7-5-6-8-22(20)30/h5-12,18,26H,13-17H2,1-4H3,(H,31,32,33)
• InChIKey: FFXVOMWVNNLKKM-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.13
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-[4-(3-methylbutoxy)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135790119) is 2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-[4-(3-methylbutoxy)phenyl]-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]-6,6-dimethyl-9-[4-(3-methylbutoxy)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-[4-(3-methylbutoxy)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC(C)CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4Cl)nn32)cc1.

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

The InChIKey is FFXVOMWVNNLKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O2S/c1-18(2)13-14-36-21-11-9-19(10-12-21)26-25-23(15-29(3,4)16-24(25)35)31-27-32-28(33-34(26)27)37-17-20-7-5-6-8-22(20)30/h5-12,18,26H,13-17H2,1-4H3,(H,31,32,33).

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

2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-[4-(3-methylbutoxy)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 537.13 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-[4-(3-methylbutoxy)phenyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135790119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).