3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline

C28H28N6O3S — CID 42865011

About 3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline

3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 42865011) has the molecular formula C28H28N6O3S and a molecular weight of 528.64 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
• PubChem CID: 42865011
• Molecular Formula: C28H28N6O3S
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.19
• IUPAC Name: 3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
• SMILES: COc1ccc(-c2nnc3c4ccccc4nc(N4CCCN(S(=O)(=O)c5ccc(C)cc5)CC4)n23)cc1
• InChI: InChI=1S/C28H28N6O3S/c1-20-8-14-23(15-9-20)38(35,36)33-17-5-16-32(18-19-33)28-29-25-7-4-3-6-24(25)27-31-30-26(34(27)28)21-10-12-22(37-2)13-11-21/h3-4,6-15H,5,16-19H2,1-2H3
• InChIKey: IDDYZVCYHNPZHC-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 92.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

The IUPAC name of 3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline (CID 42865011) is 3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline.

What is the SMILES notation for 3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

The canonical SMILES for 3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline is COc1ccc(-c2nnc3c4ccccc4nc(N4CCCN(S(=O)(=O)c5ccc(C)cc5)CC4)n23)cc1.

What is the InChIKey of 3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

The InChIKey is IDDYZVCYHNPZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3S/c1-20-8-14-23(15-9-20)38(35,36)33-17-5-16-32(18-19-33)28-29-25-7-4-3-6-24(25)27-31-30-26(34(27)28)21-10-12-22(37-2)13-11-21/h3-4,6-15H,5,16-19H2,1-2H3.

What are the key properties of 3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 528.64 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 42865011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).