3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile

C29H25N7O — CID 46064126

About 3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile

3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile (PubChem CID 46064126) has the molecular formula C29H25N7O and a molecular weight of 487.57 g/mol. Its IUPAC name is 3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile
• PubChem CID: 46064126
• Molecular Formula: C29H25N7O
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.21
• IUPAC Name: 3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile
• SMILES: Cc1ccc(-c2nnc3c4ccccc4nc(N4CCCN(C(=O)c5cccc(C#N)c5)CC4)n23)cc1
• InChI: InChI=1S/C29H25N7O/c1-20-10-12-22(13-11-20)26-32-33-27-24-8-2-3-9-25(24)31-29(36(26)27)35-15-5-14-34(16-17-35)28(37)23-7-4-6-21(18-23)19-30/h2-4,6-13,18H,5,14-17H2,1H3
• InChIKey: RKRAODKMMOJALE-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 90.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile?

The IUPAC name of 3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile (CID 46064126) is 3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile.

What is the SMILES notation for 3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile?

The canonical SMILES for 3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile is Cc1ccc(-c2nnc3c4ccccc4nc(N4CCCN(C(=O)c5cccc(C#N)c5)CC4)n23)cc1.

What is the InChIKey of 3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile?

The InChIKey is RKRAODKMMOJALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O/c1-20-10-12-22(13-11-20)26-32-33-27-24-8-2-3-9-25(24)31-29(36(26)27)35-15-5-14-34(16-17-35)28(37)23-7-4-6-21(18-23)19-30/h2-4,6-13,18H,5,14-17H2,1H3.

What are the key properties of 3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile?

3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile has a molecular weight of 487.57 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]-1,4-diazepane-1-carbonyl]benzonitrile is sourced from PubChem (CID 46064126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).