6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylic acid;6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-benzimidazole-4-carboxamide;diethoxymethoxyethane;methyl 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylate;methyl 6-bromo-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-bromobenzoate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine

C97H99BBr2F6N28O16 — CID 165018419

About 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylic acid;6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-benzimidazole-4-carboxamide;diethoxymethoxyethane;methyl 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylate;methyl 6-bromo-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-bromobenzoate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine

6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylic acid;6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-benzimidazole-4-carboxamide;diethoxymethoxyethane;methyl 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylate;methyl 6-bromo-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-bromobenzoate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine (PubChem CID 165018419) has the molecular formula C97H99BBr2F6N28O16 and a molecular weight of 2197.65 g/mol. Its IUPAC name is 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylic acid;6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-benzimidazole-4-carboxamide;diethoxymethoxyethane;methyl 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylate;methyl 6-bromo-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-bromobenzoate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine.

Molecular Properties

• Compound Name: 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylic acid;6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-benzimidazole-4-carboxamide;diethoxymethoxyethane;methyl 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylate;methyl 6-bromo-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-bromobenzoate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine
• PubChem CID: 165018419
• Molecular Formula: C97H99BBr2F6N28O16
• Molecular Weight: 2197.65 g/mol
• Exact Mass: 2194.62
• IUPAC Name: 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylic acid;6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-benzimidazole-4-carboxamide;diethoxymethoxyethane;methyl 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylate;methyl 6-bromo-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-bromobenzoate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine
• SMILES: CC(N)c1ccccc1OC(F)(F)F.CC(NC(=O)c1cc(-c2ccn3nc(N)nc3c2)cc2[nH]cnc12)c1ccccc1OC(F)(F)F.CC1(C)OB(c2ccn3nc(N)nc3c2)OC1(C)C.CCOC(OCC)OCC.COC(=O)c1cc(-c2ccn3nc(N)nc3c2)cc2[nH]cnc12.COC(=O)c1cc(Br)cc(N)c1N.COC(=O)c1cc(Br)cc2[nH]cnc12.Nc1nc2cc(-c3cc(C(=O)O)c4nc[nH]c4c3)ccn2n1
• InChI: InChI=1S/C23H18F3N7O2.C15H12N6O2.C14H10N6O2.C12H17BN4O2.C9H7BrN2O2.C9H10F3NO.C8H9BrN2O2.C7H16O3/c1-12(15-4-2-3-5-18(15)35-23(24,25)26)30-21(34)16-8-14(9-17-20(16)29-11-28-17)13-6-7-33-19(10-13)31-22(27)32-33;1-23-14(22)10-4-9(5-11-13(10)18-7-17-11)8-2-3-21-12(6-8)19-15(16)20-21;15-14-18-11-5-7(1-2-20(11)19-14)8-3-9(13(21)22)12-10(4-8)16-6-17-12;1-11(2)12(3,4)19-13(18-11)8-5-6-17-9(7-8)15-10(14)16-17;1-14-9(13)6-2-5(10)3-7-8(6)12-4-11-7;1-6(13)7-4-2-3-5-8(7)14-9(10,11)12;1-13-8(12)5-2-4(9)3-6(10)7(5)11;1-4-8-7(9-5-2)10-6-3/h2-12H,1H3,(H2,27,32)(H,28,29)(H,30,34);2-7H,1H3,(H2,16,20)(H,17,18);1-6H,(H2,15,19)(H,16,17)(H,21,22);5-7H,1-4H3,(H2,14,16);2-4H,1H3,(H,11,12);2-6H,13H2,1H3;2-3H,10-11H2,1H3;7H,4-6H2,1-3H3
• InChIKey: KUBKKVJIAZHIRJ-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 627.53 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 38
• Rotatable Bonds: 20
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2197.65
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylic acid;6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-benzimidazole-4-carboxamide;diethoxymethoxyethane;methyl 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylate;methyl 6-bromo-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-bromobenzoate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine?

The IUPAC name of 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylic acid;6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-benzimidazole-4-carboxamide;diethoxymethoxyethane;methyl 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylate;methyl 6-bromo-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-bromobenzoate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine (CID 165018419) is 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylic acid;6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-benzimidazole-4-carboxamide;diethoxymethoxyethane;methyl 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylate;methyl 6-bromo-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-bromobenzoate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine.

What is the SMILES notation for 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylic acid;6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-benzimidazole-4-carboxamide;diethoxymethoxyethane;methyl 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylate;methyl 6-bromo-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-bromobenzoate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine?

The canonical SMILES for 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylic acid;6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-benzimidazole-4-carboxamide;diethoxymethoxyethane;methyl 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylate;methyl 6-bromo-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-bromobenzoate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine is CC(N)c1ccccc1OC(F)(F)F.CC(NC(=O)c1cc(-c2ccn3nc(N)nc3c2)cc2[nH]cnc12)c1ccccc1OC(F)(F)F.CC1(C)OB(c2ccn3nc(N)nc3c2)OC1(C)C.CCOC(OCC)OCC.COC(=O)c1cc(-c2ccn3nc(N)nc3c2)cc2[nH]cnc12.COC(=O)c1cc(Br)cc(N)c1N.COC(=O)c1cc(Br)cc2[nH]cnc12.Nc1nc2cc(-c3cc(C(=O)O)c4nc[nH]c4c3)ccn2n1.

What is the InChIKey of 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylic acid;6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-benzimidazole-4-carboxamide;diethoxymethoxyethane;methyl 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylate;methyl 6-bromo-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-bromobenzoate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine?

The InChIKey is KUBKKVJIAZHIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O2.C15H12N6O2.C14H10N6O2.C12H17BN4O2.C9H7BrN2O2.C9H10F3NO.C8H9BrN2O2.C7H16O3/c1-12(15-4-2-3-5-18(15)35-23(24,25)26)30-21(34)16-8-14(9-17-20(16)29-11-28-17)13-6-7-33-19(10-13)31-22(27)32-33;1-23-14(22)10-4-9(5-11-13(10)18-7-17-11)8-2-3-21-12(6-8)19-15(16)20-21;15-14-18-11-5-7(1-2-20(11)19-14)8-3-9(13(21)22)12-10(4-8)16-6-17-12;1-11(2)12(3,4)19-13(18-11)8-5-6-17-9(7-8)15-10(14)16-17;1-14-9(13)6-2-5(10)3-7-8(6)12-4-11-7;1-6(13)7-4-2-3-5-8(7)14-9(10,11)12;1-13-8(12)5-2-4(9)3-6(10)7(5)11;1-4-8-7(9-5-2)10-6-3/h2-12H,1H3,(H2,27,32)(H,28,29)(H,30,34);2-7H,1H3,(H2,16,20)(H,17,18);1-6H,(H2,15,19)(H,16,17)(H,21,22);5-7H,1-4H3,(H2,14,16);2-4H,1H3,(H,11,12);2-6H,13H2,1H3;2-3H,10-11H2,1H3;7H,4-6H2,1-3H3.

What are the key properties of 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylic acid;6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-benzimidazole-4-carboxamide;diethoxymethoxyethane;methyl 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylate;methyl 6-bromo-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-bromobenzoate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine?

6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylic acid;6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-benzimidazole-4-carboxamide;diethoxymethoxyethane;methyl 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylate;methyl 6-bromo-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-bromobenzoate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine has a molecular weight of 2197.65 g/mol, XLogP of 15.55, 20 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylic acid;6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-benzimidazole-4-carboxamide;diethoxymethoxyethane;methyl 6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-benzimidazole-4-carboxylate;methyl 6-bromo-1H-benzimidazole-4-carboxylate;methyl 2,3-diamino-5-bromobenzoate;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;1-[2-(trifluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 165018419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).