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

C67H69F3N26O7 — CID 158673992

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

3-N-(1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-(5-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine (PubChem CID 158673992) has the molecular formula C67H69F3N26O7 and a molecular weight of 1407.46 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-(5-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-(1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-(5-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 158673992
• Molecular Formula: C67H69F3N26O7
• Molecular Weight: 1407.46 g/mol
• Exact Mass: 1406.58
• IUPAC Name: 3-N-(1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-(5-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine
• SMILES: COc1cc(Nc2nc(N)n(-c3ccc(C)cn3)n2)cc2c1OCO2.Cc1ccc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)nc1.Cc1ccc(-n2nc(Nc3ccc4c(c3)OCO4)nc2N)nc1.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C18H18F3N7O.C18H21N7O.C16H16N6O3.C15H14N6O2/c19-18(20,21)12-1-6-15(23-11-12)28-16(22)25-17(26-28)24-13-2-4-14(5-3-13)27-7-9-29-10-8-27;1-13-2-7-16(20-12-13)25-17(19)22-18(23-25)21-14-3-5-15(6-4-14)24-8-10-26-11-9-24;1-9-3-4-13(18-7-9)22-15(17)20-16(21-22)19-10-5-11(23-2)14-12(6-10)24-8-25-14;1-9-2-5-13(17-7-9)21-14(16)19-15(20-21)18-10-3-4-11-12(6-10)23-8-22-11/h1-6,11H,7-10H2,(H3,22,24,25,26);2-7,12H,8-11H2,1H3,(H3,19,21,22,23);3-7H,8H2,1-2H3,(H3,17,19,20,21);2-7H,8H2,1H3,(H3,16,18,19,20)
• InChIKey: IEHBXUIFFSHXNB-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 397.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 15
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1407.46
LogP ≤ 5	9.04
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-(1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-(5-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-(5-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine (CID 158673992) is 3-N-(1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-(5-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine.

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

The canonical SMILES for 3-N-(1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-(5-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3ccc(C)cn3)n2)cc2c1OCO2.Cc1ccc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)nc1.Cc1ccc(-n2nc(Nc3ccc4c(c3)OCO4)nc2N)nc1.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccc(C(F)(F)F)cn1.

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

The InChIKey is IEHBXUIFFSHXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O.C18H21N7O.C16H16N6O3.C15H14N6O2/c19-18(20,21)12-1-6-15(23-11-12)28-16(22)25-17(26-28)24-13-2-4-14(5-3-13)27-7-9-29-10-8-27;1-13-2-7-16(20-12-13)25-17(19)22-18(23-25)21-14-3-5-15(6-4-14)24-8-10-26-11-9-24;1-9-3-4-13(18-7-9)22-15(17)20-16(21-22)19-10-5-11(23-2)14-12(6-10)24-8-25-14;1-9-2-5-13(17-7-9)21-14(16)19-15(20-21)18-10-3-4-11-12(6-10)23-8-22-11/h1-6,11H,7-10H2,(H3,22,24,25,26);2-7,12H,8-11H2,1H3,(H3,19,21,22,23);3-7H,8H2,1-2H3,(H3,17,19,20,21);2-7H,8H2,1H3,(H3,16,18,19,20).

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

3-N-(1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-(5-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 1407.46 g/mol, XLogP of 9.04, 15 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;3-N-(7-methoxy-1,3-benzodioxol-5-yl)-1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine;1-(5-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158673992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).