3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-propan-2-yloxyphenyl)-1-quinolin-2-yl-1,2,4-triazole-3,5-diamine

C73H84N24O11 — CID 161132406

About 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-propan-2-yloxyphenyl)-1-quinolin-2-yl-1,2,4-triazole-3,5-diamine

3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-propan-2-yloxyphenyl)-1-quinolin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 161132406) has the molecular formula C73H84N24O11 and a molecular weight of 1473.63 g/mol. Its IUPAC name is 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-propan-2-yloxyphenyl)-1-quinolin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-propan-2-yloxyphenyl)-1-quinolin-2-yl-1,2,4-triazole-3,5-diamine
• PubChem CID: 161132406
• Molecular Formula: C73H84N24O11
• Molecular Weight: 1473.63 g/mol
• Exact Mass: 1472.68
• IUPAC Name: 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-propan-2-yloxyphenyl)-1-quinolin-2-yl-1,2,4-triazole-3,5-diamine
• SMILES: CC(C)Oc1ccc(Nc2nc(N)n(-c3ccc4ccccc4n3)n2)cc1.COCCOc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1OC.COCCOc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC.COCCOc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OCCOC
• InChI: InChI=1S/C20H20N6O.C19H24N6O4.2C17H20N6O3/c1-13(2)27-16-10-8-15(9-11-16)22-20-24-19(21)26(25-20)18-12-7-14-5-3-4-6-17(14)23-18;1-26-9-11-28-15-7-6-14(13-16(15)29-12-10-27-2)22-19-23-18(20)25(24-19)17-5-3-4-8-21-17;1-24-9-10-26-13-7-6-12(11-14(13)25-2)20-17-21-16(18)23(22-17)15-5-3-4-8-19-15;1-24-9-10-26-14-11-12(6-7-13(14)25-2)20-17-21-16(18)23(22-17)15-5-3-4-8-19-15/h3-13H,1-2H3,(H3,21,22,24,25);3-8,13H,9-12H2,1-2H3,(H3,20,22,23,24);2*3-8,11H,9-10H2,1-2H3,(H3,18,20,21,22)
• InChIKey: UMJFHWHHTPXZHE-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 428.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1473.63
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-propan-2-yloxyphenyl)-1-quinolin-2-yl-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-propan-2-yloxyphenyl)-1-quinolin-2-yl-1,2,4-triazole-3,5-diamine (CID 161132406) is 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-propan-2-yloxyphenyl)-1-quinolin-2-yl-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-propan-2-yloxyphenyl)-1-quinolin-2-yl-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-propan-2-yloxyphenyl)-1-quinolin-2-yl-1,2,4-triazole-3,5-diamine is CC(C)Oc1ccc(Nc2nc(N)n(-c3ccc4ccccc4n3)n2)cc1.COCCOc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1OC.COCCOc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OC.COCCOc1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1OCCOC.

What is the InChIKey of 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-propan-2-yloxyphenyl)-1-quinolin-2-yl-1,2,4-triazole-3,5-diamine?

The InChIKey is UMJFHWHHTPXZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O.C19H24N6O4.2C17H20N6O3/c1-13(2)27-16-10-8-15(9-11-16)22-20-24-19(21)26(25-20)18-12-7-14-5-3-4-6-17(14)23-18;1-26-9-11-28-15-7-6-14(13-16(15)29-12-10-27-2)22-19-23-18(20)25(24-19)17-5-3-4-8-21-17;1-24-9-10-26-13-7-6-12(11-14(13)25-2)20-17-21-16(18)23(22-17)15-5-3-4-8-19-15;1-24-9-10-26-14-11-12(6-7-13(14)25-2)20-17-21-16(18)23(22-17)15-5-3-4-8-19-15/h3-13H,1-2H3,(H3,21,22,24,25);3-8,13H,9-12H2,1-2H3,(H3,20,22,23,24);2*3-8,11H,9-10H2,1-2H3,(H3,18,20,21,22).

What are the key properties of 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-propan-2-yloxyphenyl)-1-quinolin-2-yl-1,2,4-triazole-3,5-diamine?

3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-propan-2-yloxyphenyl)-1-quinolin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 1473.63 g/mol, XLogP of 10.01, 32 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3,4-bis(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-propan-2-yloxyphenyl)-1-quinolin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 161132406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).