3-N-[4-(dimethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

C70H69N25O4 — CID 161353585

About 3-N-[4-(dimethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

3-N-[4-(dimethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 161353585) has the molecular formula C70H69N25O4 and a molecular weight of 1324.49 g/mol. Its IUPAC name is 3-N-[4-(dimethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[4-(dimethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 161353585
• Molecular Formula: C70H69N25O4
• Molecular Weight: 1324.49 g/mol
• Exact Mass: 1323.60
• IUPAC Name: 3-N-[4-(dimethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CN(C)c1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1.COc1cc(Nc2nc(N)n(-c3ccccn3)n2)cc(OC)c1OC.Nc1nc(Nc2cccc(-c3ccccc3)c2)nn1-c1ccccn1.Nc1nc(Nc2cccc(OCc3ccccc3)c2)nn1-c1ccccn1
• InChI: InChI=1S/C20H18N6O.C19H16N6.C16H18N6O3.C15H17N7/c21-19-24-20(25-26(19)18-11-4-5-12-22-18)23-16-9-6-10-17(13-16)27-14-15-7-2-1-3-8-15;20-18-23-19(24-25(18)17-11-4-5-12-21-17)22-16-10-6-9-15(13-16)14-7-2-1-3-8-14;1-23-11-8-10(9-12(24-2)14(11)25-3)19-16-20-15(17)22(21-16)13-6-4-5-7-18-13;1-21(2)12-8-6-11(7-9-12)18-15-19-14(16)22(20-15)13-5-3-4-10-17-13/h1-13H,14H2,(H3,21,23,24,25);1-13H,(H3,20,22,23,24);4-9H,1-3H3,(H3,17,19,20,21);3-10H,1-2H3,(H3,16,18,19,20)
• InChIKey: VOFXSHZPSZOXHY-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 366.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1324.49
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

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-[4-(dimethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[4-(dimethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 161353585) is 3-N-[4-(dimethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-[4-(dimethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[4-(dimethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is CN(C)c1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1.COc1cc(Nc2nc(N)n(-c3ccccn3)n2)cc(OC)c1OC.Nc1nc(Nc2cccc(-c3ccccc3)c2)nn1-c1ccccn1.Nc1nc(Nc2cccc(OCc3ccccc3)c2)nn1-c1ccccn1.

What is the InChIKey of 3-N-[4-(dimethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is VOFXSHZPSZOXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O.C19H16N6.C16H18N6O3.C15H17N7/c21-19-24-20(25-26(19)18-11-4-5-12-22-18)23-16-9-6-10-17(13-16)27-14-15-7-2-1-3-8-15;20-18-23-19(24-25(18)17-11-4-5-12-21-17)22-16-10-6-9-15(13-16)14-7-2-1-3-8-14;1-23-11-8-10(9-12(24-2)14(11)25-3)19-16-20-15(17)22(21-16)13-6-4-5-7-18-13;1-21(2)12-8-6-11(7-9-12)18-15-19-14(16)22(20-15)13-5-3-4-10-17-13/h1-13H,14H2,(H3,21,23,24,25);1-13H,(H3,20,22,23,24);4-9H,1-3H3,(H3,17,19,20,21);3-10H,1-2H3,(H3,16,18,19,20).

What are the key properties of 3-N-[4-(dimethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?

3-N-[4-(dimethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1324.49 g/mol, XLogP of 11.29, 20 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[4-(dimethylamino)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(3-phenylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 161353585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).