3-N-(3-chloro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-ethoxy-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-triethoxyphenyl)-1,2,4-triazole-3,5-diamine

C73H81ClN26O9 — CID 161404148

About 3-N-(3-chloro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-ethoxy-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-triethoxyphenyl)-1,2,4-triazole-3,5-diamine

3-N-(3-chloro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-ethoxy-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-triethoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 161404148) has the molecular formula C73H81ClN26O9 and a molecular weight of 1502.08 g/mol. Its IUPAC name is 3-N-(3-chloro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-ethoxy-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-triethoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-(3-chloro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-ethoxy-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-triethoxyphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 161404148
• Molecular Formula: C73H81ClN26O9
• Molecular Weight: 1502.08 g/mol
• Exact Mass: 1500.64
• IUPAC Name: 3-N-(3-chloro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-ethoxy-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-triethoxyphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CCOc1cc(Nc2nc(N)n(-c3ccccn3)n2)cc(OCC)c1OCC.CCOc1cccc(-n2nc(Nc3ccc(OC)c(OC)c3)nc2N)n1.COc1ccc(Nc2nc(N)n(-c3cc(-c4ccccc4)ncn3)n2)cc1OC.Nc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nn1-c1ccccn1
• InChI: InChI=1S/C20H19N7O2.C19H24N6O3.C17H18ClN7O.C17H20N6O3/c1-28-16-9-8-14(10-17(16)29-2)24-20-25-19(21)27(26-20)18-11-15(22-12-23-18)13-6-4-3-5-7-13;1-4-26-14-11-13(12-15(27-5-2)17(14)28-6-3)22-19-23-18(20)25(24-19)16-9-7-8-10-21-16;18-13-11-12(4-5-14(13)24-7-9-26-10-8-24)21-17-22-16(19)25(23-17)15-3-1-2-6-20-15;1-4-26-15-7-5-6-14(20-15)23-16(18)21-17(22-23)19-11-8-9-12(24-2)13(10-11)25-3/h3-12H,1-2H3,(H3,21,24,25,26);7-12H,4-6H2,1-3H3,(H3,20,22,23,24);1-6,11H,7-10H2,(H3,19,21,22,23);5-10H,4H2,1-3H3,(H3,18,19,21,22)
• InChIKey: VUPRMDBZKWIZGJ-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 425.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 26
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1502.08
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-ethoxy-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-triethoxyphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-(3-chloro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-ethoxy-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-triethoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 161404148) is 3-N-(3-chloro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-ethoxy-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-triethoxyphenyl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-(3-chloro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-ethoxy-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-triethoxyphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-(3-chloro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-ethoxy-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-triethoxyphenyl)-1,2,4-triazole-3,5-diamine is CCOc1cc(Nc2nc(N)n(-c3ccccn3)n2)cc(OCC)c1OCC.CCOc1cccc(-n2nc(Nc3ccc(OC)c(OC)c3)nc2N)n1.COc1ccc(Nc2nc(N)n(-c3cc(-c4ccccc4)ncn3)n2)cc1OC.Nc1nc(Nc2ccc(N3CCOCC3)c(Cl)c2)nn1-c1ccccn1.

What is the InChIKey of 3-N-(3-chloro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-ethoxy-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-triethoxyphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is VUPRMDBZKWIZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2.C19H24N6O3.C17H18ClN7O.C17H20N6O3/c1-28-16-9-8-14(10-17(16)29-2)24-20-25-19(21)27(26-20)18-11-15(22-12-23-18)13-6-4-3-5-7-13;1-4-26-14-11-13(12-15(27-5-2)17(14)28-6-3)22-19-23-18(20)25(24-19)16-9-7-8-10-21-16;18-13-11-12(4-5-14(13)24-7-9-26-10-8-24)21-17-22-16(19)25(23-17)15-3-1-2-6-20-15;1-4-26-15-7-5-6-14(20-15)23-16(18)21-17(22-23)19-11-8-9-12(24-2)13(10-11)25-3/h3-12H,1-2H3,(H3,21,24,25,26);7-12H,4-6H2,1-3H3,(H3,20,22,23,24);1-6,11H,7-10H2,(H3,19,21,22,23);5-10H,4H2,1-3H3,(H3,18,19,21,22).

What are the key properties of 3-N-(3-chloro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-ethoxy-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-triethoxyphenyl)-1,2,4-triazole-3,5-diamine?

3-N-(3-chloro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-ethoxy-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-triethoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1502.08 g/mol, XLogP of 11.13, 26 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(3-chloro-4-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-ethoxy-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(6-phenylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-triethoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 161404148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).