2-(2,4-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H18Cl2N4O2 — CID 135678003

About 2-(2,4-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-(2,4-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135678003) has the molecular formula C22H18Cl2N4O2 and a molecular weight of 441.32 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135678003
• Molecular Formula: C22H18Cl2N4O2
• Molecular Weight: 441.32 g/mol
• Exact Mass: 440.08
• IUPAC Name: 2-(2,4-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1cccc(C2C3=C(CCCC3=O)Nc3nc(-c4ccc(Cl)cc4Cl)nn32)c1
• InChI: InChI=1S/C22H18Cl2N4O2/c1-30-14-5-2-4-12(10-14)20-19-17(6-3-7-18(19)29)25-22-26-21(27-28(20)22)15-9-8-13(23)11-16(15)24/h2,4-5,8-11,20H,3,6-7H2,1H3,(H,25,26,27)
• InChIKey: CYUDDTBIHOTZQX-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.32
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(2,4-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135678003) is 2-(2,4-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 2-(2,4-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 2-(2,4-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cccc(C2C3=C(CCCC3=O)Nc3nc(-c4ccc(Cl)cc4Cl)nn32)c1.

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

The InChIKey is CYUDDTBIHOTZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O2/c1-30-14-5-2-4-12(10-14)20-19-17(6-3-7-18(19)29)25-22-26-21(27-28(20)22)15-9-8-13(23)11-16(15)24/h2,4-5,8-11,20H,3,6-7H2,1H3,(H,25,26,27).

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

2-(2,4-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 441.32 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135678003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).