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

C23H20F2N6OS — CID 58203708

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

4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylazetidin-3-yl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-amine (PubChem CID 58203708) has the molecular formula C23H20F2N6OS and a molecular weight of 466.52 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylazetidin-3-yl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-amine.

Molecular Properties

• Compound Name: 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylazetidin-3-yl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-amine
• PubChem CID: 58203708
• Molecular Formula: C23H20F2N6OS
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.14
• IUPAC Name: 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylazetidin-3-yl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-amine
• SMILES: CN1CC(Nc2ccc3c(n2)-c2sc(-c4ncnn4-c4ccc(F)cc4F)cc2CCO3)C1
• InChI: InChI=1S/C23H20F2N6OS/c1-30-10-15(11-30)28-20-5-4-18-21(29-20)22-13(6-7-32-18)8-19(33-22)23-26-12-27-31(23)17-3-2-14(24)9-16(17)25/h2-5,8-9,12,15H,6-7,10-11H2,1H3,(H,28,29)
• InChIKey: ZVBWIGJQXNIILR-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 68.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylazetidin-3-yl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-amine (CID 58203708) is 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylazetidin-3-yl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-amine.

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

The canonical SMILES for 4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylazetidin-3-yl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-amine is CN1CC(Nc2ccc3c(n2)-c2sc(-c4ncnn4-c4ccc(F)cc4F)cc2CCO3)C1.

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

The InChIKey is ZVBWIGJQXNIILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6OS/c1-30-10-15(11-30)28-20-5-4-18-21(29-20)22-13(6-7-32-18)8-19(33-22)23-26-12-27-31(23)17-3-2-14(24)9-16(17)25/h2-5,8-9,12,15H,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-methylazetidin-3-yl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-amine?

4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-N-(1-methylazetidin-3-yl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-amine has a molecular weight of 466.52 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-methylazetidin-3-yl)-9-oxa-3-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-13-amine is sourced from PubChem (CID 58203708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).