3-N-[4-amino-5-morpholin-4-yl-2-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C105H106F6N40O8 — CID 161453639

About 3-N-[4-amino-5-morpholin-4-yl-2-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

3-N-[4-amino-5-morpholin-4-yl-2-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 161453639) has the molecular formula C105H106F6N40O8 and a molecular weight of 2170.26 g/mol. Its IUPAC name is 3-N-[4-amino-5-morpholin-4-yl-2-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[4-amino-5-morpholin-4-yl-2-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• PubChem CID: 161453639
• Molecular Formula: C105H106F6N40O8
• Molecular Weight: 2170.26 g/mol
• Exact Mass: 2168.90
• IUPAC Name: 3-N-[4-amino-5-morpholin-4-yl-2-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• SMILES: COc1cc(Nc2nc(N)n(-c3cc(Nc4cccc(F)c4)ncn3)n2)ccc1OCCCN1CCOCC1.COc1cccc(Nc2nc(N)n(-c3cc(Nc4cccc(F)c4)ncn3)n2)c1.Nc1cc(OC(F)(F)F)c(Nc2nc(N)n(-c3ccccn3)n2)cc1N1CCOCC1.Nc1nc(Nc2cc(N3CCOCC3)ccc2F)nn1-c1ccccn1.Nc1nc(Nc2cccc(OCc3ccccc3)c2)nn1-c1cc(Nc2ccccc2)ncn1
• InChI: InChI=1S/C26H30FN9O3.C25H22N8O.C19H17FN8O.C18H19F3N8O2.C17H18FN7O/c1-37-22-15-20(6-7-21(22)39-11-3-8-35-9-12-38-13-10-35)32-26-33-25(28)36(34-26)24-16-23(29-17-30-24)31-19-5-2-4-18(27)14-19;26-24-31-25(30-20-12-7-13-21(14-20)34-16-18-8-3-1-4-9-18)32-33(24)23-15-22(27-17-28-23)29-19-10-5-2-6-11-19;1-29-15-7-3-6-14(9-15)25-19-26-18(21)28(27-19)17-10-16(22-11-23-17)24-13-5-2-4-12(20)8-13;19-18(20,21)31-14-9-11(22)13(28-5-7-30-8-6-28)10-12(14)25-17-26-16(23)29(27-17)15-3-1-2-4-24-15;18-13-5-4-12(24-7-9-26-10-8-24)11-14(13)21-17-22-16(19)25(23-17)15-3-1-2-6-20-15/h2,4-7,14-17H,3,8-13H2,1H3,(H,29,30,31)(H3,28,32,33,34);1-15,17H,16H2,(H,27,28,29)(H3,26,30,31,32);2-11H,1H3,(H,22,23,24)(H3,21,25,26,27);1-4,9-10H,5-8,22H2,(H3,23,25,26,27);1-6,11H,7-10H2,(H3,19,21,22,23)
• InChIKey: WAVZTXNVNJFRFN-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 592.59 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 48
• Rotatable Bonds: 34
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2170.26
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-amino-5-morpholin-4-yl-2-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[4-amino-5-morpholin-4-yl-2-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 161453639) is 3-N-[4-amino-5-morpholin-4-yl-2-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-[4-amino-5-morpholin-4-yl-2-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[4-amino-5-morpholin-4-yl-2-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3cc(Nc4cccc(F)c4)ncn3)n2)ccc1OCCCN1CCOCC1.COc1cccc(Nc2nc(N)n(-c3cc(Nc4cccc(F)c4)ncn3)n2)c1.Nc1cc(OC(F)(F)F)c(Nc2nc(N)n(-c3ccccn3)n2)cc1N1CCOCC1.Nc1nc(Nc2cc(N3CCOCC3)ccc2F)nn1-c1ccccn1.Nc1nc(Nc2cccc(OCc3ccccc3)c2)nn1-c1cc(Nc2ccccc2)ncn1.

What is the InChIKey of 3-N-[4-amino-5-morpholin-4-yl-2-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The InChIKey is WAVZTXNVNJFRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN9O3.C25H22N8O.C19H17FN8O.C18H19F3N8O2.C17H18FN7O/c1-37-22-15-20(6-7-21(22)39-11-3-8-35-9-12-38-13-10-35)32-26-33-25(28)36(34-26)24-16-23(29-17-30-24)31-19-5-2-4-18(27)14-19;26-24-31-25(30-20-12-7-13-21(14-20)34-16-18-8-3-1-4-9-18)32-33(24)23-15-22(27-17-28-23)29-19-10-5-2-6-11-19;1-29-15-7-3-6-14(9-15)25-19-26-18(21)28(27-19)17-10-16(22-11-23-17)24-13-5-2-4-12(20)8-13;19-18(20,21)31-14-9-11(22)13(28-5-7-30-8-6-28)10-12(14)25-17-26-16(23)29(27-17)15-3-1-2-4-24-15;18-13-5-4-12(24-7-9-26-10-8-24)11-14(13)21-17-22-16(19)25(23-17)15-3-1-2-6-20-15/h2,4-7,14-17H,3,8-13H2,1H3,(H,29,30,31)(H3,28,32,33,34);1-15,17H,16H2,(H,27,28,29)(H3,26,30,31,32);2-11H,1H3,(H,22,23,24)(H3,21,25,26,27);1-4,9-10H,5-8,22H2,(H3,23,25,26,27);1-6,11H,7-10H2,(H3,19,21,22,23).

What are the key properties of 3-N-[4-amino-5-morpholin-4-yl-2-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

3-N-[4-amino-5-morpholin-4-yl-2-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 2170.26 g/mol, XLogP of 15.62, 34 rotatable bonds, 14 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[4-amino-5-morpholin-4-yl-2-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-phenylmethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;1-[6-(3-fluoroanilino)pyrimidin-4-yl]-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(2-fluoro-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 161453639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).