3-(4-bromophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;3-[4-(2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2,2,2-trifluoro-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]acetamide

C52H36BrF12N11O4S — CID 160673192

About 3-(4-bromophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;3-[4-(2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2,2,2-trifluoro-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]acetamide

3-(4-bromophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;3-[4-(2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2,2,2-trifluoro-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]acetamide (PubChem CID 160673192) has the molecular formula C52H36BrF12N11O4S and a molecular weight of 1218.88 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;3-[4-(2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2,2,2-trifluoro-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;3-[4-(2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2,2,2-trifluoro-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]acetamide
• PubChem CID: 160673192
• Molecular Formula: C52H36BrF12N11O4S
• Molecular Weight: 1218.88 g/mol
• Exact Mass: 1217.17
• IUPAC Name: 3-(4-bromophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;3-[4-(2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2,2,2-trifluoro-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]acetamide
• SMILES: FC(F)(F)Oc1ccc(-n2cnc(-c3ccc(Br)cc3)n2)cc1.FC(F)(F)Oc1ccc(-n2cnc(-c3ccc(CCN=C=S)cc3)n2)cc1.O=C(NCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(F)(F)F
• InChI: InChI=1S/C19H14F6N4O2.C18H13F3N4OS.C15H9BrF3N3O/c20-18(21,22)17(30)26-10-9-12-1-3-13(4-2-12)16-27-11-29(28-16)14-5-7-15(8-6-14)31-19(23,24)25;19-18(20,21)26-16-7-5-15(6-8-16)25-11-23-17(24-25)14-3-1-13(2-4-14)9-10-22-12-27;16-11-3-1-10(2-4-11)14-20-9-22(21-14)12-5-7-13(8-6-12)23-15(17,18)19/h1-8,11H,9-10H2,(H,26,30);1-8,11H,9-10H2;1-9H
• InChIKey: RNEVPMKACRYHAH-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 161.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.88
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-bromophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;3-[4-(2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2,2,2-trifluoro-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]acetamide?

The IUPAC name of 3-(4-bromophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;3-[4-(2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2,2,2-trifluoro-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]acetamide (CID 160673192) is 3-(4-bromophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;3-[4-(2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2,2,2-trifluoro-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]acetamide.

What is the SMILES notation for 3-(4-bromophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;3-[4-(2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2,2,2-trifluoro-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]acetamide?

The canonical SMILES for 3-(4-bromophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;3-[4-(2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2,2,2-trifluoro-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]acetamide is FC(F)(F)Oc1ccc(-n2cnc(-c3ccc(Br)cc3)n2)cc1.FC(F)(F)Oc1ccc(-n2cnc(-c3ccc(CCN=C=S)cc3)n2)cc1.O=C(NCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)C(F)(F)F.

What is the InChIKey of 3-(4-bromophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;3-[4-(2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2,2,2-trifluoro-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]acetamide?

The InChIKey is RNEVPMKACRYHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N4O2.C18H13F3N4OS.C15H9BrF3N3O/c20-18(21,22)17(30)26-10-9-12-1-3-13(4-2-12)16-27-11-29(28-16)14-5-7-15(8-6-14)31-19(23,24)25;19-18(20,21)26-16-7-5-15(6-8-16)25-11-23-17(24-25)14-3-1-13(2-4-14)9-10-22-12-27;16-11-3-1-10(2-4-11)14-20-9-22(21-14)12-5-7-13(8-6-12)23-15(17,18)19/h1-8,11H,9-10H2,(H,26,30);1-8,11H,9-10H2;1-9H.

What are the key properties of 3-(4-bromophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;3-[4-(2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2,2,2-trifluoro-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]acetamide?

3-(4-bromophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;3-[4-(2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2,2,2-trifluoro-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]acetamide has a molecular weight of 1218.88 g/mol, XLogP of 13.13, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;3-[4-(2-isothiocyanatoethyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole;2,2,2-trifluoro-N-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 160673192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).