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

C28H28N6O2S — CID 46064737

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

3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 46064737) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

• Compound Name: 3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
• PubChem CID: 46064737
• Molecular Formula: C28H28N6O2S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.20
• IUPAC Name: 3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline
• SMILES: Cc1ccc(S(=O)(=O)N2CCCN(c3nc4ccccc4c4nnc(-c5cccc(C)c5)n34)CC2)cc1
• InChI: InChI=1S/C28H28N6O2S/c1-20-11-13-23(14-12-20)37(35,36)33-16-6-15-32(17-18-33)28-29-25-10-4-3-9-24(25)27-31-30-26(34(27)28)22-8-5-7-21(2)19-22/h3-5,7-14,19H,6,15-18H2,1-2H3
• InChIKey: PBRZNDAOCMRUGE-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 83.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline (CID 46064737) is 3-(3-methylphenyl)-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-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline?

The canonical SMILES for 3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline is Cc1ccc(S(=O)(=O)N2CCCN(c3nc4ccccc4c4nnc(-c5cccc(C)c5)n34)CC2)cc1.

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

The InChIKey is PBRZNDAOCMRUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-20-11-13-23(14-12-20)37(35,36)33-16-6-15-32(17-18-33)28-29-25-10-4-3-9-24(25)27-31-30-26(34(27)28)22-8-5-7-21(2)19-22/h3-5,7-14,19H,6,15-18H2,1-2H3.

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

3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 512.64 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methylphenyl)-5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 46064737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).