3-[4-(1-fluoro-2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine;chloride

C35H26ClF8N8O2S- — CID 159728770

About 3-[4-(1-fluoro-2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine;chloride

3-[4-(1-fluoro-2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine;chloride (PubChem CID 159728770) has the molecular formula C35H26ClF8N8O2S- and a molecular weight of 810.15 g/mol. Its IUPAC name is 3-[4-(1-fluoro-2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine;chloride.

Molecular Properties

• Compound Name: 3-[4-(1-fluoro-2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine;chloride
• PubChem CID: 159728770
• Molecular Formula: C35H26ClF8N8O2S-
• Molecular Weight: 810.15 g/mol
• Exact Mass: 809.15
• IUPAC Name: 3-[4-(1-fluoro-2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine;chloride
• SMILES: FC(CN=C=S)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.NCC(F)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.[Cl-]
• InChI: InChI=1S/C18H12F4N4OS.C17H14F4N4O.ClH/c19-16(9-23-11-28)12-1-3-13(4-2-12)17-24-10-26(25-17)14-5-7-15(8-6-14)27-18(20,21)22;18-15(9-22)11-1-3-12(4-2-11)16-23-10-25(24-16)13-5-7-14(8-6-13)26-17(19,20)21;/h1-8,10,16H,9H2;1-8,10,15H,9,22H2;1H/p-1
• InChIKey: JYBNWDXEUMJJQT-UHFFFAOYSA-M
• XLogP: 5.75
• TPSA: 118.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.15
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-fluoro-2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine;chloride?

The IUPAC name of 3-[4-(1-fluoro-2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine;chloride (CID 159728770) is 3-[4-(1-fluoro-2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine;chloride.

What is the SMILES notation for 3-[4-(1-fluoro-2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine;chloride?

The canonical SMILES for 3-[4-(1-fluoro-2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine;chloride is FC(CN=C=S)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.NCC(F)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.[Cl-].

What is the InChIKey of 3-[4-(1-fluoro-2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine;chloride?

The InChIKey is JYBNWDXEUMJJQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12F4N4OS.C17H14F4N4O.ClH/c19-16(9-23-11-28)12-1-3-13(4-2-12)17-24-10-26(25-17)14-5-7-15(8-6-14)27-18(20,21)22;18-15(9-22)11-1-3-12(4-2-11)16-23-10-25(24-16)13-5-7-14(8-6-13)26-17(19,20)21;/h1-8,10,16H,9H2;1-8,10,15H,9,22H2;1H/p-1.

What are the key properties of 3-[4-(1-fluoro-2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine;chloride?

3-[4-(1-fluoro-2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine;chloride has a molecular weight of 810.15 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-fluoro-2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2-fluoro-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethanamine;chloride is sourced from PubChem (CID 159728770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).