4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylsulfonylazetidin-3-yl)-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine

C23H20F2N6O3S2 — CID 123653744

About 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylsulfonylazetidin-3-yl)-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine

4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylsulfonylazetidin-3-yl)-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine (PubChem CID 123653744) has the molecular formula C23H20F2N6O3S2 and a molecular weight of 530.58 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylsulfonylazetidin-3-yl)-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine.

Molecular Properties

• Compound Name: 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylsulfonylazetidin-3-yl)-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine
• PubChem CID: 123653744
• Molecular Formula: C23H20F2N6O3S2
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.10
• IUPAC Name: 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylsulfonylazetidin-3-yl)-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine
• SMILES: CS(=O)(=O)N1CC(Nc2ccc3c(n2)-c2cc(-c4ncnn4-c4ccc(F)cc4F)sc2CCO3)C1
• InChI: InChI=1S/C23H20F2N6O3S2/c1-36(32,33)30-10-14(11-30)28-21-5-4-18-22(29-21)15-9-20(35-19(15)6-7-34-18)23-26-12-27-31(23)17-3-2-13(24)8-16(17)25/h2-5,8-9,12,14H,6-7,10-11H2,1H3,(H,28,29)
• InChIKey: ODCHURCTNBPPOY-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylsulfonylazetidin-3-yl)-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine?

The IUPAC name of 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylsulfonylazetidin-3-yl)-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine (CID 123653744) is 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylsulfonylazetidin-3-yl)-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine.

What is the SMILES notation for 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylsulfonylazetidin-3-yl)-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine?

The canonical SMILES for 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylsulfonylazetidin-3-yl)-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine is CS(=O)(=O)N1CC(Nc2ccc3c(n2)-c2cc(-c4ncnn4-c4ccc(F)cc4F)sc2CCO3)C1.

What is the InChIKey of 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylsulfonylazetidin-3-yl)-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine?

The InChIKey is ODCHURCTNBPPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O3S2/c1-36(32,33)30-10-14(11-30)28-21-5-4-18-22(29-21)15-9-20(35-19(15)6-7-34-18)23-26-12-27-31(23)17-3-2-13(24)8-16(17)25/h2-5,8-9,12,14H,6-7,10-11H2,1H3,(H,28,29).

What are the key properties of 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylsulfonylazetidin-3-yl)-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine?

4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylsulfonylazetidin-3-yl)-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine has a molecular weight of 530.58 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylsulfonylazetidin-3-yl)-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine is sourced from PubChem (CID 123653744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).