3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-chlorophenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

C68H74Cl2F3N29O4 — CID 161226478

About 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-chlorophenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-chlorophenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 161226478) has the molecular formula C68H74Cl2F3N29O4 and a molecular weight of 1489.44 g/mol. Its IUPAC name is 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-chlorophenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-chlorophenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 161226478
• Molecular Formula: C68H74Cl2F3N29O4
• Molecular Weight: 1489.44 g/mol
• Exact Mass: 1487.58
• IUPAC Name: 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-chlorophenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• SMILES: COc1ccc(Cl)cc1Nc1nc(N)n(-c2ccccn2)n1.COc1ccc(Nc2nc(N)n(-c3ccnc(N4CCCCC4)n3)n2)c(OC)c1.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccnc(N2CCCCC2)n1.Nc1nc(Nc2ccccc2Cl)nn1-c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C21H27N9O.C19H24N8O2.C14H10ClF3N6.C14H13ClN6O/c22-19-26-20(24-16-4-6-17(7-5-16)28-12-14-31-15-13-28)27-30(19)18-8-9-23-21(25-18)29-10-2-1-3-11-29;1-28-13-6-7-14(15(12-13)29-2)22-18-24-17(20)27(25-18)16-8-9-21-19(23-16)26-10-4-3-5-11-26;15-8-4-1-2-5-9(8)20-13-22-12(19)24(23-13)11-7-3-6-10(21-11)14(16,17)18;1-22-11-6-5-9(15)8-10(11)18-14-19-13(16)21(20-14)12-4-2-3-7-17-12/h4-9H,1-3,10-15H2,(H3,22,24,26,27);6-9,12H,3-5,10-11H2,1-2H3,(H3,20,22,24,25);1-7H,(H3,19,20,22,23);2-8H,1H3,(H3,16,18,19,20)
• InChIKey: UYEQUPYSYLAQOK-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 399.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 18
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1489.44
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

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-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-chlorophenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-chlorophenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 161226478) is 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-chlorophenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-chlorophenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-chlorophenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is COc1ccc(Cl)cc1Nc1nc(N)n(-c2ccccn2)n1.COc1ccc(Nc2nc(N)n(-c3ccnc(N4CCCCC4)n3)n2)c(OC)c1.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccnc(N2CCCCC2)n1.Nc1nc(Nc2ccccc2Cl)nn1-c1cccc(C(F)(F)F)n1.

What is the InChIKey of 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-chlorophenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is UYEQUPYSYLAQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O.C19H24N8O2.C14H10ClF3N6.C14H13ClN6O/c22-19-26-20(24-16-4-6-17(7-5-16)28-12-14-31-15-13-28)27-30(19)18-8-9-23-21(25-18)29-10-2-1-3-11-29;1-28-13-6-7-14(15(12-13)29-2)22-18-24-17(20)27(25-18)16-8-9-21-19(23-16)26-10-4-3-5-11-26;15-8-4-1-2-5-9(8)20-13-22-12(19)24(23-13)11-7-3-6-10(21-11)14(16,17)18;1-22-11-6-5-9(15)8-10(11)18-14-19-13(16)21(20-14)12-4-2-3-7-17-12/h4-9H,1-3,10-15H2,(H3,22,24,26,27);6-9,12H,3-5,10-11H2,1-2H3,(H3,20,22,24,25);1-7H,(H3,19,20,22,23);2-8H,1H3,(H3,16,18,19,20).

What are the key properties of 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-chlorophenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-chlorophenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1489.44 g/mol, XLogP of 10.91, 18 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(5-chloro-2-methoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2-chlorophenyl)-1-[6-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(2,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 161226478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).