5-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-5-(2-ethyl-6-fluorobenzimidazol-1-yl)-1,2,4-triazin-3-amine;3-(2-ethylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine

C77H61F11N24O5 — CID 159353192

About 5-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-5-(2-ethyl-6-fluorobenzimidazol-1-yl)-1,2,4-triazin-3-amine;3-(2-ethylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine

5-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-5-(2-ethyl-6-fluorobenzimidazol-1-yl)-1,2,4-triazin-3-amine;3-(2-ethylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine (PubChem CID 159353192) has the molecular formula C77H61F11N24O5 and a molecular weight of 1611.48 g/mol. Its IUPAC name is 5-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-5-(2-ethyl-6-fluorobenzimidazol-1-yl)-1,2,4-triazin-3-amine;3-(2-ethylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine.

Molecular Properties

• Compound Name: 5-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-5-(2-ethyl-6-fluorobenzimidazol-1-yl)-1,2,4-triazin-3-amine;3-(2-ethylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine
• PubChem CID: 159353192
• Molecular Formula: C77H61F11N24O5
• Molecular Weight: 1611.48 g/mol
• Exact Mass: 1610.51
• IUPAC Name: 5-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-5-(2-ethyl-6-fluorobenzimidazol-1-yl)-1,2,4-triazin-3-amine;3-(2-ethylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine
• SMILES: CCc1nc2ccc(F)cc2n1-c1cnnc(Nc2ccc(OC(F)F)cc2)n1.CCc1nc2ccccc2n1-c1nc(Nc2ccc(C(F)(F)F)cc2)c[n+]([O-])n1.CCc1nc2ccccc2n1-c1nc(Nc2ccc(OC(F)F)cc2)c[n+]([O-])n1.Fc1ccc2nc(C3CC3)n(-c3cnnc(Nc4ccc(OC(F)F)cc4)n3)c2c1
• InChI: InChI=1S/C20H15F3N6O.2C19H15F3N6O.C19H16F2N6O2/c21-12-3-8-15-16(9-12)29(18(26-15)11-1-2-11)17-10-24-28-20(27-17)25-13-4-6-14(7-5-13)30-19(22)23;1-2-16-25-14-8-3-11(20)9-15(14)28(16)17-10-23-27-19(26-17)24-12-4-6-13(7-5-12)29-18(21)22;1-2-17-24-14-5-3-4-6-15(14)28(17)18-25-16(11-27(29)26-18)23-13-9-7-12(8-10-13)19(20,21)22;1-2-17-23-14-5-3-4-6-15(14)27(17)19-24-16(11-26(28)25-19)22-12-7-9-13(10-8-12)29-18(20)21/h3-11,19H,1-2H2,(H,25,27,28);3-10,18H,2H2,1H3,(H,24,26,27);3-11H,2H2,1H3,(H,23,25,26);3-11,18H,2H2,1H3,(H,22,24,25)
• InChIKey: LHOYNPAUKRQCAY-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 329.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1611.48
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-5-(2-ethyl-6-fluorobenzimidazol-1-yl)-1,2,4-triazin-3-amine;3-(2-ethylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine?

The IUPAC name of 5-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-5-(2-ethyl-6-fluorobenzimidazol-1-yl)-1,2,4-triazin-3-amine;3-(2-ethylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine (CID 159353192) is 5-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-5-(2-ethyl-6-fluorobenzimidazol-1-yl)-1,2,4-triazin-3-amine;3-(2-ethylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine.

What is the SMILES notation for 5-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-5-(2-ethyl-6-fluorobenzimidazol-1-yl)-1,2,4-triazin-3-amine;3-(2-ethylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine?

The canonical SMILES for 5-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-5-(2-ethyl-6-fluorobenzimidazol-1-yl)-1,2,4-triazin-3-amine;3-(2-ethylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine is CCc1nc2ccc(F)cc2n1-c1cnnc(Nc2ccc(OC(F)F)cc2)n1.CCc1nc2ccccc2n1-c1nc(Nc2ccc(C(F)(F)F)cc2)c[n+]([O-])n1.CCc1nc2ccccc2n1-c1nc(Nc2ccc(OC(F)F)cc2)c[n+]([O-])n1.Fc1ccc2nc(C3CC3)n(-c3cnnc(Nc4ccc(OC(F)F)cc4)n3)c2c1.

What is the InChIKey of 5-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-5-(2-ethyl-6-fluorobenzimidazol-1-yl)-1,2,4-triazin-3-amine;3-(2-ethylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine?

The InChIKey is LHOYNPAUKRQCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O.2C19H15F3N6O.C19H16F2N6O2/c21-12-3-8-15-16(9-12)29(18(26-15)11-1-2-11)17-10-24-28-20(27-17)25-13-4-6-14(7-5-13)30-19(22)23;1-2-16-25-14-8-3-11(20)9-15(14)28(16)17-10-23-27-19(26-17)24-12-4-6-13(7-5-12)29-18(21)22;1-2-17-24-14-5-3-4-6-15(14)28(17)18-25-16(11-27(29)26-18)23-13-9-7-12(8-10-13)19(20,21)22;1-2-17-23-14-5-3-4-6-15(14)27(17)19-24-16(11-26(28)25-19)22-12-7-9-13(10-8-12)29-18(20)21/h3-11,19H,1-2H2,(H,25,27,28);3-10,18H,2H2,1H3,(H,24,26,27);3-11H,2H2,1H3,(H,23,25,26);3-11,18H,2H2,1H3,(H,22,24,25).

What are the key properties of 5-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-5-(2-ethyl-6-fluorobenzimidazol-1-yl)-1,2,4-triazin-3-amine;3-(2-ethylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine?

5-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-5-(2-ethyl-6-fluorobenzimidazol-1-yl)-1,2,4-triazin-3-amine;3-(2-ethylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine has a molecular weight of 1611.48 g/mol, XLogP of 15.96, 22 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyclopropyl-6-fluorobenzimidazol-1-yl)-N-[4-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine;N-[4-(difluoromethoxy)phenyl]-3-(2-ethylbenzimidazol-1-yl)-1-oxido-1,2,4-triazin-1-ium-5-amine;N-[4-(difluoromethoxy)phenyl]-5-(2-ethyl-6-fluorobenzimidazol-1-yl)-1,2,4-triazin-3-amine;3-(2-ethylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine is sourced from PubChem (CID 159353192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).