3-chloro-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;N-(6-methoxy-1H-isoindol-5-yl)-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C31H27ClF6N8OS2 — CID 160696328

About 3-chloro-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;N-(6-methoxy-1H-isoindol-5-yl)-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

3-chloro-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;N-(6-methoxy-1H-isoindol-5-yl)-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 160696328) has the molecular formula C31H27ClF6N8OS2 and a molecular weight of 741.19 g/mol. Its IUPAC name is 3-chloro-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;N-(6-methoxy-1H-isoindol-5-yl)-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

• Compound Name: 3-chloro-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;N-(6-methoxy-1H-isoindol-5-yl)-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
• PubChem CID: 160696328
• Molecular Formula: C31H27ClF6N8OS2
• Molecular Weight: 741.19 g/mol
• Exact Mass: 740.13
• IUPAC Name: 3-chloro-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;N-(6-methoxy-1H-isoindol-5-yl)-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
• SMILES: COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCN(CC(F)(F)F)C4)C=NC2.FC(F)(F)CN1CCc2c(sc3ncnc(Cl)c23)C1
• InChI: InChI=1S/C20H18F3N5OS.C11H9ClF3N3S/c1-29-15-5-12-7-24-6-11(12)4-14(15)27-18-17-13-2-3-28(9-20(21,22)23)8-16(13)30-19(17)26-10-25-18;12-9-8-6-1-2-18(4-11(13,14)15)3-7(6)19-10(8)17-5-16-9/h4-6,10H,2-3,7-9H2,1H3,(H,25,26,27);5H,1-4H2
• InChIKey: RQARVVACMQPXFJ-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.19
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-chloro-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;N-(6-methoxy-1H-isoindol-5-yl)-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?

The IUPAC name of 3-chloro-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;N-(6-methoxy-1H-isoindol-5-yl)-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 160696328) is 3-chloro-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;N-(6-methoxy-1H-isoindol-5-yl)-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

What is the SMILES notation for 3-chloro-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;N-(6-methoxy-1H-isoindol-5-yl)-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?

The canonical SMILES for 3-chloro-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;N-(6-methoxy-1H-isoindol-5-yl)-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is COc1cc2c(cc1Nc1ncnc3sc4c(c13)CCN(CC(F)(F)F)C4)C=NC2.FC(F)(F)CN1CCc2c(sc3ncnc(Cl)c23)C1.

What is the InChIKey of 3-chloro-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;N-(6-methoxy-1H-isoindol-5-yl)-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?

The InChIKey is RQARVVACMQPXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5OS.C11H9ClF3N3S/c1-29-15-5-12-7-24-6-11(12)4-14(15)27-18-17-13-2-3-28(9-20(21,22)23)8-16(13)30-19(17)26-10-25-18;12-9-8-6-1-2-18(4-11(13,14)15)3-7(6)19-10(8)17-5-16-9/h4-6,10H,2-3,7-9H2,1H3,(H,25,26,27);5H,1-4H2.

What are the key properties of 3-chloro-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;N-(6-methoxy-1H-isoindol-5-yl)-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?

3-chloro-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;N-(6-methoxy-1H-isoindol-5-yl)-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 741.19 g/mol, XLogP of 7.56, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;N-(6-methoxy-1H-isoindol-5-yl)-11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 160696328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).