3-N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

C67H69F3N28O8 — CID 161362465

About 3-N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

3-N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 161362465) has the molecular formula C67H69F3N28O8 and a molecular weight of 1451.47 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 161362465
• Molecular Formula: C67H69F3N28O8
• Molecular Weight: 1451.47 g/mol
• Exact Mass: 1450.58
• IUPAC Name: 3-N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CN1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1.COc1cc(Nc2nc(N)n(-c3cccc(C)n3)n2)cc2c1OCO2.Cc1cccc(-n2nc(Nc3ccc4c(c3)OCO4)nc2N)n1.Nc1nc(Nc2ccc3c(c2)OCO3)nn1-c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C21H28N10O.C16H16N6O3.C15H11F3N6O2.C15H14N6O2/c1-28-6-8-30(9-7-28)18-14-19(24-15-23-18)31-20(22)26-21(27-31)25-16-2-4-17(5-3-16)29-10-12-32-13-11-29;1-9-4-3-5-13(18-9)22-15(17)20-16(21-22)19-10-6-11(23-2)14-12(7-10)24-8-25-14;16-15(17,18)8-1-4-12(20-6-8)24-13(19)22-14(23-24)21-9-2-3-10-11(5-9)26-7-25-10;1-9-3-2-4-13(17-9)21-14(16)19-15(20-21)18-10-5-6-11-12(7-10)23-8-22-11/h2-5,14-15H,6-13H2,1H3,(H3,22,25,26,27);3-7H,8H2,1-2H3,(H3,17,19,20,21);1-6H,7H2,(H3,19,21,22,23);2-7H,8H2,1H3,(H3,16,18,19,20)
• InChIKey: VPJCOQVZRSLMEB-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 423.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1451.47
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

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-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (CID 161362465) is 3-N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is CN1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1.COc1cc(Nc2nc(N)n(-c3cccc(C)n3)n2)cc2c1OCO2.Cc1cccc(-n2nc(Nc3ccc4c(c3)OCO4)nc2N)n1.Nc1nc(Nc2ccc3c(c2)OCO3)nn1-c1ccc(C(F)(F)F)cn1.

What is the InChIKey of 3-N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is VPJCOQVZRSLMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N10O.C16H16N6O3.C15H11F3N6O2.C15H14N6O2/c1-28-6-8-30(9-7-28)18-14-19(24-15-23-18)31-20(22)26-21(27-31)25-16-2-4-17(5-3-16)29-10-12-32-13-11-29;1-9-4-3-5-13(18-9)22-15(17)20-16(21-22)19-10-6-11(23-2)14-12(7-10)24-8-25-14;16-15(17,18)8-1-4-12(20-6-8)24-13(19)22-14(23-24)21-9-2-3-10-11(5-9)26-7-25-10;1-9-3-2-4-13(17-9)21-14(16)19-15(20-21)18-10-5-6-11-12(7-10)23-8-22-11/h2-5,14-15H,6-13H2,1H3,(H3,22,25,26,27);3-7H,8H2,1-2H3,(H3,17,19,20,21);1-6H,7H2,(H3,19,21,22,23);2-7H,8H2,1H3,(H3,16,18,19,20).

What are the key properties of 3-N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

3-N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1451.47 g/mol, XLogP of 7.77, 15 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 161362465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).