3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-[4-(diethylamino)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

C76H93N33O6 — CID 157404055

About 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-[4-(diethylamino)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-[4-(diethylamino)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 157404055) has the molecular formula C76H93N33O6 and a molecular weight of 1564.80 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-[4-(diethylamino)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-[4-(diethylamino)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 157404055
• Molecular Formula: C76H93N33O6
• Molecular Weight: 1564.80 g/mol
• Exact Mass: 1563.80
• IUPAC Name: 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-[4-(diethylamino)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• SMILES: CCN(CC)c1ccc(Nc2nc(N)n(-c3ccnc(N4CCCCC4)n3)n2)cc1.COc1ccc(Nc2nc(N)n(-c3ccnc(N4CCCCC4)n3)n2)cc1OC.Nc1nc(Nc2ccc3c(c2)OCO3)nn1-c1ccnc(N2CCCCC2)n1.Nc1nc(Nc2ccc3c(c2)OCO3)nn1-c1nccc(N2CCCCC2)n1
• InChI: InChI=1S/C21H29N9.C19H24N8O2.2C18H20N8O2/c1-3-28(4-2)17-10-8-16(9-11-17)24-20-26-19(22)30(27-20)18-12-13-23-21(25-18)29-14-6-5-7-15-29;1-28-14-7-6-13(12-15(14)29-2)22-18-24-17(20)27(25-18)16-8-9-21-19(23-16)26-10-4-3-5-11-26;19-16-23-17(21-12-4-5-13-14(10-12)28-11-27-13)24-26(16)15-6-7-20-18(22-15)25-8-2-1-3-9-25;19-16-23-17(21-12-4-5-13-14(10-12)28-11-27-13)24-26(16)18-20-7-6-15(22-18)25-8-2-1-3-9-25/h8-13H,3-7,14-15H2,1-2H3,(H3,22,24,26,27);6-9,12H,3-5,10-11H2,1-2H3,(H3,20,22,24,25);2*4-7,10H,1-3,8-9,11H2,(H3,19,21,23,24)
• InChIKey: BNMVMXZCRMDTHH-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 449.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 21
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1564.80
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

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-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-[4-(diethylamino)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-[4-(diethylamino)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 157404055) is 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-[4-(diethylamino)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-[4-(diethylamino)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-[4-(diethylamino)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is CCN(CC)c1ccc(Nc2nc(N)n(-c3ccnc(N4CCCCC4)n3)n2)cc1.COc1ccc(Nc2nc(N)n(-c3ccnc(N4CCCCC4)n3)n2)cc1OC.Nc1nc(Nc2ccc3c(c2)OCO3)nn1-c1ccnc(N2CCCCC2)n1.Nc1nc(Nc2ccc3c(c2)OCO3)nn1-c1nccc(N2CCCCC2)n1.

What is the InChIKey of 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-[4-(diethylamino)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is BNMVMXZCRMDTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9.C19H24N8O2.2C18H20N8O2/c1-3-28(4-2)17-10-8-16(9-11-17)24-20-26-19(22)30(27-20)18-12-13-23-21(25-18)29-14-6-5-7-15-29;1-28-14-7-6-13(12-15(14)29-2)22-18-24-17(20)27(25-18)16-8-9-21-19(23-16)26-10-4-3-5-11-26;19-16-23-17(21-12-4-5-13-14(10-12)28-11-27-13)24-26(16)15-6-7-20-18(22-15)25-8-2-1-3-9-25;19-16-23-17(21-12-4-5-13-14(10-12)28-11-27-13)24-26(16)18-20-7-6-15(22-18)25-8-2-1-3-9-25/h8-13H,3-7,14-15H2,1-2H3,(H3,22,24,26,27);6-9,12H,3-5,10-11H2,1-2H3,(H3,20,22,24,25);2*4-7,10H,1-3,8-9,11H2,(H3,19,21,23,24).

What are the key properties of 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-[4-(diethylamino)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-[4-(diethylamino)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1564.80 g/mol, XLogP of 9.81, 21 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(1,3-benzodioxol-5-yl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine;3-N-[4-(diethylamino)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(3,4-dimethoxyphenyl)-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 157404055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).