3-N-(4-chloro-2-methoxy-5-methylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxy-4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

C65H72ClN25O6 — CID 158198876

About 3-N-(4-chloro-2-methoxy-5-methylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxy-4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

3-N-(4-chloro-2-methoxy-5-methylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxy-4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 158198876) has the molecular formula C65H72ClN25O6 and a molecular weight of 1334.91 g/mol. Its IUPAC name is 3-N-(4-chloro-2-methoxy-5-methylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxy-4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-(4-chloro-2-methoxy-5-methylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxy-4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 158198876
• Molecular Formula: C65H72ClN25O6
• Molecular Weight: 1334.91 g/mol
• Exact Mass: 1333.58
• IUPAC Name: 3-N-(4-chloro-2-methoxy-5-methylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxy-4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CCOc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1OC.COc1cc(Cl)c(C)cc1Nc1nc(N)n(-c2ccccn2)n1.COc1ccc(Nc2nc(N)n(-c3cccc(C)n3)n2)c(OC)c1.Cc1cccc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)n1
• InChI: InChI=1S/C18H21N7O.2C16H18N6O2.C15H15ClN6O/c1-13-3-2-4-16(20-13)25-17(19)22-18(23-25)21-14-5-7-15(8-6-14)24-9-11-26-12-10-24;1-10-5-4-6-14(18-10)22-15(17)20-16(21-22)19-12-8-7-11(23-2)9-13(12)24-3;1-3-24-13-10-11(7-8-12(13)23-2)19-16-20-15(17)22(21-16)14-6-4-5-9-18-14;1-9-7-11(12(23-2)8-10(9)16)19-15-20-14(17)22(21-15)13-5-3-4-6-18-13/h2-8H,9-12H2,1H3,(H3,19,21,22,23);4-9H,1-3H3,(H3,17,19,20,21);4-10H,3H2,1-2H3,(H3,17,19,20,21);3-8H,1-2H3,(H3,17,19,20,21)
• InChIKey: GARKYEOJLUSCGC-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 385.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1334.91
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

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-chloro-2-methoxy-5-methylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxy-4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-(4-chloro-2-methoxy-5-methylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxy-4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (CID 158198876) is 3-N-(4-chloro-2-methoxy-5-methylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxy-4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

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

The canonical SMILES for 3-N-(4-chloro-2-methoxy-5-methylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxy-4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is CCOc1cc(Nc2nc(N)n(-c3ccccn3)n2)ccc1OC.COc1cc(Cl)c(C)cc1Nc1nc(N)n(-c2ccccn2)n1.COc1ccc(Nc2nc(N)n(-c3cccc(C)n3)n2)c(OC)c1.Cc1cccc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)n1.

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

The InChIKey is GARKYEOJLUSCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O.2C16H18N6O2.C15H15ClN6O/c1-13-3-2-4-16(20-13)25-17(19)22-18(23-25)21-14-5-7-15(8-6-14)24-9-11-26-12-10-24;1-10-5-4-6-14(18-10)22-15(17)20-16(21-22)19-12-8-7-11(23-2)9-13(12)24-3;1-3-24-13-10-11(7-8-12(13)23-2)19-16-20-15(17)22(21-16)14-6-4-5-9-18-14;1-9-7-11(12(23-2)8-10(9)16)19-15-20-14(17)22(21-15)13-5-3-4-6-18-13/h2-8H,9-12H2,1H3,(H3,19,21,22,23);4-9H,1-3H3,(H3,17,19,20,21);4-10H,3H2,1-2H3,(H3,17,19,20,21);3-8H,1-2H3,(H3,17,19,20,21).

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

3-N-(4-chloro-2-methoxy-5-methylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxy-4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1334.91 g/mol, XLogP of 9.80, 19 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(4-chloro-2-methoxy-5-methylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(3-ethoxy-4-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158198876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).