4-[[7-[hydroxy-(4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-5-(3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b]quinazolin-10-yl]methyl]benzonitrile

C36H31N7O2 — CID 142817804

About 4-[[7-[hydroxy-(4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-5-(3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b]quinazolin-10-yl]methyl]benzonitrile

4-[[7-[hydroxy-(4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-5-(3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b]quinazolin-10-yl]methyl]benzonitrile (PubChem CID 142817804) has the molecular formula C36H31N7O2 and a molecular weight of 593.69 g/mol. Its IUPAC name is 4-[[7-[hydroxy-(4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-5-(3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b]quinazolin-10-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[7-[hydroxy-(4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-5-(3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b]quinazolin-10-yl]methyl]benzonitrile
• PubChem CID: 142817804
• Molecular Formula: C36H31N7O2
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.25
• IUPAC Name: 4-[[7-[hydroxy-(4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-5-(3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b]quinazolin-10-yl]methyl]benzonitrile
• SMILES: COc1ccc(C(O)(c2ccc3c(c2)C(c2cccc(C)c2)n2cnnc2N3Cc2ccc(C#N)cc2)c2cncn2C)cc1
• InChI: InChI=1S/C36H31N7O2/c1-24-5-4-6-27(17-24)34-31-18-29(36(44,33-20-38-22-41(33)2)28-11-14-30(45-3)15-12-28)13-16-32(31)42(35-40-39-23-43(34)35)21-26-9-7-25(19-37)8-10-26/h4-18,20,22-23,34,44H,21H2,1-3H3
• InChIKey: BTBOWDJDFUHCQV-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 105.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[hydroxy-(4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-5-(3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b]quinazolin-10-yl]methyl]benzonitrile?

The IUPAC name of 4-[[7-[hydroxy-(4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-5-(3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b]quinazolin-10-yl]methyl]benzonitrile (CID 142817804) is 4-[[7-[hydroxy-(4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-5-(3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b]quinazolin-10-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[7-[hydroxy-(4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-5-(3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b]quinazolin-10-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[7-[hydroxy-(4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-5-(3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b]quinazolin-10-yl]methyl]benzonitrile is COc1ccc(C(O)(c2ccc3c(c2)C(c2cccc(C)c2)n2cnnc2N3Cc2ccc(C#N)cc2)c2cncn2C)cc1.

What is the InChIKey of 4-[[7-[hydroxy-(4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-5-(3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b]quinazolin-10-yl]methyl]benzonitrile?

The InChIKey is BTBOWDJDFUHCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N7O2/c1-24-5-4-6-27(17-24)34-31-18-29(36(44,33-20-38-22-41(33)2)28-11-14-30(45-3)15-12-28)13-16-32(31)42(35-40-39-23-43(34)35)21-26-9-7-25(19-37)8-10-26/h4-18,20,22-23,34,44H,21H2,1-3H3.

What are the key properties of 4-[[7-[hydroxy-(4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-5-(3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b]quinazolin-10-yl]methyl]benzonitrile?

4-[[7-[hydroxy-(4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-5-(3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b]quinazolin-10-yl]methyl]benzonitrile has a molecular weight of 593.69 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[hydroxy-(4-methoxyphenyl)-(3-methylimidazol-4-yl)methyl]-5-(3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b]quinazolin-10-yl]methyl]benzonitrile is sourced from PubChem (CID 142817804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).