6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine

C56H58F6N22O5 — CID 159277638

About 6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine

6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine (PubChem CID 159277638) has the molecular formula C56H58F6N22O5 and a molecular weight of 1233.22 g/mol. Its IUPAC name is 6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 159277638
• Molecular Formula: C56H58F6N22O5
• Molecular Weight: 1233.22 g/mol
• Exact Mass: 1232.49
• IUPAC Name: 6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine
• SMILES: COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2ccc(C#N)cn2)n1.COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2cccc(C(F)(F)F)n2)n1.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C19H20F3N7O2.C19H20N8O2.C18H18F3N7O/c1-30-14-11-12(28-7-9-31-10-8-28)5-6-13(14)24-18-26-17(23)29(27-18)16-4-2-3-15(25-16)19(20,21)22;1-28-16-10-14(26-6-8-29-9-7-26)3-4-15(16)23-19-24-18(21)27(25-19)17-5-2-13(11-20)12-22-17;19-18(20,21)14-2-1-3-15(24-14)28-16(22)25-17(26-28)23-12-4-6-13(7-5-12)27-8-10-29-11-9-27/h2-6,11H,7-10H2,1H3,(H3,23,24,26,27);2-5,10,12H,6-9H2,1H3,(H3,21,23,24,25);1-7H,8-11H2,(H3,22,23,25,26)
• InChIKey: KYNAMIPPSPAQIV-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 324.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1233.22
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine (CID 159277638) is 6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine is COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2ccc(C#N)cn2)n1.COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2cccc(C(F)(F)F)n2)n1.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1cccc(C(F)(F)F)n1.

What is the InChIKey of 6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine?

The InChIKey is KYNAMIPPSPAQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O2.C19H20N8O2.C18H18F3N7O/c1-30-14-11-12(28-7-9-31-10-8-28)5-6-13(14)24-18-26-17(23)29(27-18)16-4-2-3-15(25-16)19(20,21)22;1-28-16-10-14(26-6-8-29-9-7-26)3-4-15(16)23-19-24-18(21)27(25-19)17-5-2-13(11-20)12-22-17;19-18(20,21)14-2-1-3-15(24-14)28-16(22)25-17(26-28)23-12-4-6-13(7-5-12)27-8-10-29-11-9-27/h2-6,11H,7-10H2,1H3,(H3,23,24,26,27);2-5,10,12H,6-9H2,1H3,(H3,21,23,24,25);1-7H,8-11H2,(H3,22,23,25,26).

What are the key properties of 6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine?

6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 1233.22 g/mol, XLogP of 7.40, 14 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-amino-3-(2-methoxy-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159277638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).