2-(4-tert-butylphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C26H30N4O2 — CID 135832309

About 2-(4-tert-butylphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-(4-tert-butylphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135832309) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135832309
• Molecular Formula: C26H30N4O2
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.24
• IUPAC Name: 2-(4-tert-butylphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(C(C)(C)C)cc4)nn32)o1
• InChI: InChI=1S/C26H30N4O2/c1-15-7-12-20(32-15)22-21-18(13-26(5,6)14-19(21)31)27-24-28-23(29-30(22)24)16-8-10-17(11-9-16)25(2,3)4/h7-12,22H,13-14H2,1-6H3,(H,27,28,29)
• InChIKey: GJHWQKQBEOFABB-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(4-tert-butylphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135832309) is 2-(4-tert-butylphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 2-(4-tert-butylphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(C(C)(C)C)cc4)nn32)o1.

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

The InChIKey is GJHWQKQBEOFABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-15-7-12-20(32-15)22-21-18(13-26(5,6)14-19(21)31)27-24-28-23(29-30(22)24)16-8-10-17(11-9-16)25(2,3)4/h7-12,22H,13-14H2,1-6H3,(H,27,28,29).

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

2-(4-tert-butylphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 430.55 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135832309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).