3-N-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

C74H90F3N27O11 — CID 158788985

About 3-N-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

3-N-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 158788985) has the molecular formula C74H90F3N27O11 and a molecular weight of 1590.71 g/mol. Its IUPAC name is 3-N-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 158788985
• Molecular Formula: C74H90F3N27O11
• Molecular Weight: 1590.71 g/mol
• Exact Mass: 1589.73
• IUPAC Name: 3-N-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: COc1cc(Nc2nc(N)n(-c3ccccn3)n2)cc(OC)c1OCCCN1CCN(C)CC1.COc1cc(Nc2nc(N)n(-c3ccccn3)n2)cc(OCCCN(C)C)c1OC.COc1cc(Nc2nc(N)n(-c3ccncc3)n2)cc(OC)c1OC.COc1ccc(OC(F)(F)F)cc1Nc1nc(N)n(-c2ccccn2)n1
• InChI: InChI=1S/C23H32N8O3.C20H27N7O3.C16H18N6O3.C15H13F3N6O2/c1-29-10-12-30(13-11-29)9-6-14-34-21-18(32-2)15-17(16-19(21)33-3)26-23-27-22(24)31(28-23)20-7-4-5-8-25-20;1-26(2)10-7-11-30-16-13-14(12-15(28-3)18(16)29-4)23-20-24-19(21)27(25-20)17-8-5-6-9-22-17;1-23-12-8-10(9-13(24-2)14(12)25-3)19-16-20-15(17)22(21-16)11-4-6-18-7-5-11;1-25-11-6-5-9(26-15(16,17)18)8-10(11)21-14-22-13(19)24(23-14)12-4-2-3-7-20-12/h4-5,7-8,15-16H,6,9-14H2,1-3H3,(H3,24,26,27,28);5-6,8-9,12-13H,7,10-11H2,1-4H3,(H3,21,23,24,25);4-9H,1-3H3,(H3,17,19,20,21);2-8H,1H3,(H3,19,21,22,23)
• InChIKey: ISAPCJHGHOSDNV-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 437.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 31
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1590.71
LogP ≤ 5	9.27
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-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 158788985) is 3-N-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3ccccn3)n2)cc(OC)c1OCCCN1CCN(C)CC1.COc1cc(Nc2nc(N)n(-c3ccccn3)n2)cc(OCCCN(C)C)c1OC.COc1cc(Nc2nc(N)n(-c3ccncc3)n2)cc(OC)c1OC.COc1ccc(OC(F)(F)F)cc1Nc1nc(N)n(-c2ccccn2)n1.

What is the InChIKey of 3-N-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is ISAPCJHGHOSDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O3.C20H27N7O3.C16H18N6O3.C15H13F3N6O2/c1-29-10-12-30(13-11-29)9-6-14-34-21-18(32-2)15-17(16-19(21)33-3)26-23-27-22(24)31(28-23)20-7-4-5-8-25-20;1-26(2)10-7-11-30-16-13-14(12-15(28-3)18(16)29-4)23-20-24-19(21)27(25-20)17-8-5-6-9-22-17;1-23-12-8-10(9-13(24-2)14(12)25-3)19-16-20-15(17)22(21-16)11-4-6-18-7-5-11;1-25-11-6-5-9(26-15(16,17)18)8-10(11)21-14-22-13(19)24(23-14)12-4-2-3-7-20-12/h4-5,7-8,15-16H,6,9-14H2,1-3H3,(H3,24,26,27,28);5-6,8-9,12-13H,7,10-11H2,1-4H3,(H3,21,23,24,25);4-9H,1-3H3,(H3,17,19,20,21);2-8H,1H3,(H3,19,21,22,23).

What are the key properties of 3-N-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?

3-N-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1590.71 g/mol, XLogP of 9.27, 31 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-[3-(dimethylamino)propoxy]-4,5-dimethoxyphenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-4-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158788985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).