N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

C19H11F6N5OS — CID 6403496

About N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide (PubChem CID 6403496) has the molecular formula C19H11F6N5OS and a molecular weight of 471.39 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
• PubChem CID: 6403496
• Molecular Formula: C19H11F6N5OS
• Molecular Weight: 471.39 g/mol
• Exact Mass: 471.06
• IUPAC Name: N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
• SMILES: O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C19H11F6N5OS/c20-18(21,22)9-5-10(19(23,24)25)7-11(6-9)26-14(31)8-32-17-28-16-15(29-30-17)12-3-1-2-4-13(12)27-16/h1-7H,8H2,(H,26,31)(H,27,28,30)
• InChIKey: WIZGPDMFODSLAD-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.39
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?

The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide (CID 6403496) is N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide.

What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?

The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?

The InChIKey is WIZGPDMFODSLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N5OS/c20-18(21,22)9-5-10(19(23,24)25)7-11(6-9)26-14(31)8-32-17-28-16-15(29-30-17)12-3-1-2-4-13(12)27-16/h1-7H,8H2,(H,26,31)(H,27,28,30).

What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide?

N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide has a molecular weight of 471.39 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide is sourced from PubChem (CID 6403496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).