1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine

C71H76N30O6S2 — CID 157059347

About 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine

1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 157059347) has the molecular formula C71H76N30O6S2 and a molecular weight of 1509.73 g/mol. Its IUPAC name is 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 157059347
• Molecular Formula: C71H76N30O6S2
• Molecular Weight: 1509.73 g/mol
• Exact Mass: 1508.60
• IUPAC Name: 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine
• SMILES: COc1cc(Nc2nc(N)n(-c3nccs3)n2)cc(OC)c1.COc1cc(Nc2nc(N)nn2-c2nccs2)cc(OC)c1.Cc1nc(Nc2ccccc2)cc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)n1.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1cc(Nc2ccccc2)ncn1
• InChI: InChI=1S/C23H25N9O.C22H23N9O.2C13H14N6O2S/c1-16-25-20(27-17-5-3-2-4-6-17)15-21(26-16)32-22(24)29-23(30-32)28-18-7-9-19(10-8-18)31-11-13-33-14-12-31;23-21-28-22(27-17-6-8-18(9-7-17)30-10-12-32-13-11-30)29-31(21)20-14-19(24-15-25-20)26-16-4-2-1-3-5-16;1-20-9-5-8(6-10(7-9)21-2)16-12-17-11(14)19(18-12)13-15-3-4-22-13;1-20-9-5-8(6-10(7-9)21-2)16-12-17-11(14)18-19(12)13-15-3-4-22-13/h2-10,15H,11-14H2,1H3,(H,25,26,27)(H3,24,28,29,30);1-9,14-15H,10-13H2,(H,24,25,26)(H3,23,27,28,29);2*3-7H,1-2H3,(H3,14,16,17,18)
• InChIKey: ABDHHDSWDFKLSE-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 438.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 22
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1509.73
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine (CID 157059347) is 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3nccs3)n2)cc(OC)c1.COc1cc(Nc2nc(N)nn2-c2nccs2)cc(OC)c1.Cc1nc(Nc2ccccc2)cc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)n1.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1cc(Nc2ccccc2)ncn1.

What is the InChIKey of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is ABDHHDSWDFKLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O.C22H23N9O.2C13H14N6O2S/c1-16-25-20(27-17-5-3-2-4-6-17)15-21(26-16)32-22(24)29-23(30-32)28-18-7-9-19(10-8-18)31-11-13-33-14-12-31;23-21-28-22(27-17-6-8-18(9-7-17)30-10-12-32-13-11-30)29-31(21)20-14-19(24-15-25-20)26-16-4-2-1-3-5-16;1-20-9-5-8(6-10(7-9)21-2)16-12-17-11(14)19(18-12)13-15-3-4-22-13;1-20-9-5-8(6-10(7-9)21-2)16-12-17-11(14)18-19(12)13-15-3-4-22-13/h2-10,15H,11-14H2,1H3,(H,25,26,27)(H3,24,28,29,30);1-9,14-15H,10-13H2,(H,24,25,26)(H3,23,27,28,29);2*3-7H,1-2H3,(H3,14,16,17,18).

What are the key properties of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine?

1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1509.73 g/mol, XLogP of 10.37, 22 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine;5-N-(3,5-dimethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 157059347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).