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

C22H21ClN4OS — CID 135824968

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

2-(2-chlorophenyl)-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135824968) has the molecular formula C22H21ClN4OS and a molecular weight of 424.96 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135824968
• Molecular Formula: C22H21ClN4OS
• Molecular Weight: 424.96 g/mol
• Exact Mass: 424.11
• IUPAC Name: 2-(2-chlorophenyl)-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: Cc1ccsc1C1C2=C(CC(C)(C)CC2=O)Nc2nc(-c3ccccc3Cl)nn21
• InChI: InChI=1S/C22H21ClN4OS/c1-12-8-9-29-19(12)18-17-15(10-22(2,3)11-16(17)28)24-21-25-20(26-27(18)21)13-6-4-5-7-14(13)23/h4-9,18H,10-11H2,1-3H3,(H,24,25,26)
• InChIKey: SCAANMDWXPVXPB-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.96
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(2-chlorophenyl)-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135824968) is 2-(2-chlorophenyl)-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 2-(2-chlorophenyl)-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccsc1C1C2=C(CC(C)(C)CC2=O)Nc2nc(-c3ccccc3Cl)nn21.

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

The InChIKey is SCAANMDWXPVXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4OS/c1-12-8-9-29-19(12)18-17-15(10-22(2,3)11-16(17)28)24-21-25-20(26-27(18)21)13-6-4-5-7-14(13)23/h4-9,18H,10-11H2,1-3H3,(H,24,25,26).

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

2-(2-chlorophenyl)-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 424.96 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-6,6-dimethyl-9-(3-methylthiophen-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135824968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).