3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;3-(2-ethylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine;N-(4-methoxyphenyl)-3-(2-methylbenzimidazol-1-yl)-1,2,4-triazin-5-amine;3-(2-methylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine

C75H61F9N26O2 — CID 157396663

About 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;3-(2-ethylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine;N-(4-methoxyphenyl)-3-(2-methylbenzimidazol-1-yl)-1,2,4-triazin-5-amine;3-(2-methylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine

3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;3-(2-ethylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine;N-(4-methoxyphenyl)-3-(2-methylbenzimidazol-1-yl)-1,2,4-triazin-5-amine;3-(2-methylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine (PubChem CID 157396663) has the molecular formula C75H61F9N26O2 and a molecular weight of 1529.47 g/mol. Its IUPAC name is 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;3-(2-ethylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine;N-(4-methoxyphenyl)-3-(2-methylbenzimidazol-1-yl)-1,2,4-triazin-5-amine;3-(2-methylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine.

Molecular Properties

• Compound Name: 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;3-(2-ethylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine;N-(4-methoxyphenyl)-3-(2-methylbenzimidazol-1-yl)-1,2,4-triazin-5-amine;3-(2-methylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine
• PubChem CID: 157396663
• Molecular Formula: C75H61F9N26O2
• Molecular Weight: 1529.47 g/mol
• Exact Mass: 1528.53
• IUPAC Name: 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;3-(2-ethylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine;N-(4-methoxyphenyl)-3-(2-methylbenzimidazol-1-yl)-1,2,4-triazin-5-amine;3-(2-methylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine
• SMILES: CCc1nc2ccccc2n1-c1nnc(N)c(Nc2ccc(C(F)(F)F)cc2)n1.COc1ccc(Nc2cnnc(-n3c(C)nc4ccccc43)n2)cc1.Cc1nc2ccccc2n1-c1nnc(N)c(Nc2ccc(C(F)(F)F)cc2)n1.[O-][n+]1cc(Nc2ccc(C(F)(F)F)cc2)nc(-n2c(C3CC3)nc3ccccc32)n1
• InChI: InChI=1S/C20H15F3N6O.C19H16F3N7.C18H14F3N7.C18H16N6O/c21-20(22,23)13-7-9-14(10-8-13)24-17-11-28(30)27-19(26-17)29-16-4-2-1-3-15(16)25-18(29)12-5-6-12;1-2-15-25-13-5-3-4-6-14(13)29(15)18-26-17(16(23)27-28-18)24-12-9-7-11(8-10-12)19(20,21)22;1-10-23-13-4-2-3-5-14(13)28(10)17-25-16(15(22)26-27-17)24-12-8-6-11(7-9-12)18(19,20)21;1-12-20-15-5-3-4-6-16(15)24(12)18-22-17(11-19-23-18)21-13-7-9-14(25-2)10-8-13/h1-4,7-12H,5-6H2,(H,24,26,27);3-10H,2H2,1H3,(H2,23,27)(H,24,26,28);2-9H,1H3,(H2,22,26)(H,24,25,27);3-11H,1-2H3,(H,21,22,23)
• InChIKey: BMQMCOQKYMQANI-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 349.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1529.47
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;3-(2-ethylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine;N-(4-methoxyphenyl)-3-(2-methylbenzimidazol-1-yl)-1,2,4-triazin-5-amine;3-(2-methylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine?

The IUPAC name of 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;3-(2-ethylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine;N-(4-methoxyphenyl)-3-(2-methylbenzimidazol-1-yl)-1,2,4-triazin-5-amine;3-(2-methylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine (CID 157396663) is 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;3-(2-ethylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine;N-(4-methoxyphenyl)-3-(2-methylbenzimidazol-1-yl)-1,2,4-triazin-5-amine;3-(2-methylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine.

What is the SMILES notation for 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;3-(2-ethylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine;N-(4-methoxyphenyl)-3-(2-methylbenzimidazol-1-yl)-1,2,4-triazin-5-amine;3-(2-methylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine?

The canonical SMILES for 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;3-(2-ethylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine;N-(4-methoxyphenyl)-3-(2-methylbenzimidazol-1-yl)-1,2,4-triazin-5-amine;3-(2-methylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine is CCc1nc2ccccc2n1-c1nnc(N)c(Nc2ccc(C(F)(F)F)cc2)n1.COc1ccc(Nc2cnnc(-n3c(C)nc4ccccc43)n2)cc1.Cc1nc2ccccc2n1-c1nnc(N)c(Nc2ccc(C(F)(F)F)cc2)n1.[O-][n+]1cc(Nc2ccc(C(F)(F)F)cc2)nc(-n2c(C3CC3)nc3ccccc32)n1.

What is the InChIKey of 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;3-(2-ethylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine;N-(4-methoxyphenyl)-3-(2-methylbenzimidazol-1-yl)-1,2,4-triazin-5-amine;3-(2-methylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine?

The InChIKey is BMQMCOQKYMQANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O.C19H16F3N7.C18H14F3N7.C18H16N6O/c21-20(22,23)13-7-9-14(10-8-13)24-17-11-28(30)27-19(26-17)29-16-4-2-1-3-15(16)25-18(29)12-5-6-12;1-2-15-25-13-5-3-4-6-14(13)29(15)18-26-17(16(23)27-28-18)24-12-9-7-11(8-10-12)19(20,21)22;1-10-23-13-4-2-3-5-14(13)28(10)17-25-16(15(22)26-27-17)24-12-8-6-11(7-9-12)18(19,20)21;1-12-20-15-5-3-4-6-16(15)24(12)18-22-17(11-19-23-18)21-13-7-9-14(25-2)10-8-13/h1-4,7-12H,5-6H2,(H,24,26,27);3-10H,2H2,1H3,(H2,23,27)(H,24,26,28);2-9H,1H3,(H2,22,26)(H,24,25,27);3-11H,1-2H3,(H,21,22,23).

What are the key properties of 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;3-(2-ethylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine;N-(4-methoxyphenyl)-3-(2-methylbenzimidazol-1-yl)-1,2,4-triazin-5-amine;3-(2-methylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine?

3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;3-(2-ethylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine;N-(4-methoxyphenyl)-3-(2-methylbenzimidazol-1-yl)-1,2,4-triazin-5-amine;3-(2-methylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine has a molecular weight of 1529.47 g/mol, XLogP of 15.34, 15 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyclopropylbenzimidazol-1-yl)-1-oxido-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-1-ium-5-amine;3-(2-ethylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine;N-(4-methoxyphenyl)-3-(2-methylbenzimidazol-1-yl)-1,2,4-triazin-5-amine;3-(2-methylbenzimidazol-1-yl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-5,6-diamine is sourced from PubChem (CID 157396663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).