3-N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,3,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

C78H99N27O11 — CID 159254105

About 3-N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,3,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

3-N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,3,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 159254105) has the molecular formula C78H99N27O11 and a molecular weight of 1590.83 g/mol. Its IUPAC name is 3-N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,3,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,3,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 159254105
• Molecular Formula: C78H99N27O11
• Molecular Weight: 1590.83 g/mol
• Exact Mass: 1589.80
• IUPAC Name: 3-N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,3,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CCN(CC)CCOc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC.COc1cc(Nc2nc(N)n(-c3ccccn3)n2)c(OC)c(OC)c1.COc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1OCCCCN1CCOCC1.COc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1OCCN1CCOCC1
• InChI: InChI=1S/C22H29N7O3.C20H25N7O3.C20H27N7O2.C16H18N6O3/c1-30-19-16-17(25-22-26-21(23)29(27-22)20-6-2-3-9-24-20)7-8-18(19)32-13-5-4-10-28-11-14-31-15-12-28;1-28-17-14-15(5-6-16(17)30-13-10-26-8-11-29-12-9-26)23-20-24-19(21)27(25-20)18-4-2-3-7-22-18;1-4-26(5-2)12-13-29-16-10-9-15(14-17(16)28-3)23-20-24-19(21)27(25-20)18-8-6-7-11-22-18;1-23-10-8-11(14(25-3)12(9-10)24-2)19-16-20-15(17)22(21-16)13-6-4-5-7-18-13/h2-3,6-9,16H,4-5,10-15H2,1H3,(H3,23,25,26,27);2-7,14H,8-13H2,1H3,(H3,21,23,24,25);6-11,14H,4-5,12-13H2,1-3H3,(H3,21,23,24,25);4-9H,1-3H3,(H3,17,19,20,21)
• InChIKey: KVRDCEUJIHUAGJ-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 437.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 34
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1590.83
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,3,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,3,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 159254105) is 3-N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,3,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,3,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,3,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is CCN(CC)CCOc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC.COc1cc(Nc2nc(N)n(-c3ccccn3)n2)c(OC)c(OC)c1.COc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1OCCCCN1CCOCC1.COc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1OCCN1CCOCC1.

What is the InChIKey of 3-N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,3,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is KVRDCEUJIHUAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3.C20H25N7O3.C20H27N7O2.C16H18N6O3/c1-30-19-16-17(25-22-26-21(23)29(27-22)20-6-2-3-9-24-20)7-8-18(19)32-13-5-4-10-28-11-14-31-15-12-28;1-28-17-14-15(5-6-16(17)30-13-10-26-8-11-29-12-9-26)23-20-24-19(21)27(25-20)18-4-2-3-7-22-18;1-4-26(5-2)12-13-29-16-10-9-15(14-17(16)28-3)23-20-24-19(21)27(25-20)18-8-6-7-11-22-18;1-23-10-8-11(14(25-3)12(9-10)24-2)19-16-20-15(17)22(21-16)13-6-4-5-7-18-13/h2-3,6-9,16H,4-5,10-15H2,1H3,(H3,23,25,26,27);2-7,14H,8-13H2,1H3,(H3,21,23,24,25);6-11,14H,4-5,12-13H2,1-3H3,(H3,21,23,24,25);4-9H,1-3H3,(H3,17,19,20,21).

What are the key properties of 3-N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,3,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?

3-N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,3,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1590.83 g/mol, XLogP of 8.93, 34 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(4-morpholin-4-ylbutoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(2,3,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159254105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).