3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-1H-1,2,4-triazole-3,5-diamine

C101H130N40O16 — CID 164978288

About 3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-1H-1,2,4-triazole-3,5-diamine

3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 164978288) has the molecular formula C101H130N40O16 and a molecular weight of 2160.41 g/mol. Its IUPAC name is 3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-1H-1,2,4-triazole-3,5-diamine
• PubChem CID: 164978288
• Molecular Formula: C101H130N40O16
• Molecular Weight: 2160.41 g/mol
• Exact Mass: 2159.06
• IUPAC Name: 3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-1H-1,2,4-triazole-3,5-diamine
• SMILES: CN(C)c1n[nH]c(NCCc2ccc3c(c2)OCO3)n1.CN(C)c1nnc(N(C)CCc2ccc3c(c2)OCO3)n1C.CN(C)c1nnc(NCCc2ccc3c(c2)OCO3)n1C.CN(CCc1ccc2c(c1)OCO2)c1nnc(N)n1C.CNc1n[nH]c(NCCc2ccc3c(c2)OCO3)n1.CNc1nc(N(C)CCc2ccc3c(c2)OCO3)n[nH]1.Cn1c(N)nnc1NCCc1ccc2c(c1)OCO2.Nc1nc(Nc2cccc3c2OCO3)n[nH]1
• InChI: InChI=1S/C15H21N5O2.C14H19N5O2.3C13H17N5O2.2C12H15N5O2.C9H9N5O2/c1-18(2)14-16-17-15(20(14)4)19(3)8-7-11-5-6-12-13(9-11)22-10-21-12;1-18(2)14-17-16-13(19(14)3)15-7-6-10-4-5-11-12(8-10)21-9-20-11;1-17(13-16-15-12(14)18(13)2)6-5-9-3-4-10-11(7-9)20-8-19-10;1-18(2)13-15-12(16-17-13)14-6-5-9-3-4-10-11(7-9)20-8-19-10;1-14-12-15-13(17-16-12)18(2)6-5-9-3-4-10-11(7-9)20-8-19-10;1-17-11(13)15-16-12(17)14-5-4-8-2-3-9-10(6-8)19-7-18-9;1-13-11-15-12(17-16-11)14-5-4-8-2-3-9-10(6-8)19-7-18-9;10-8-12-9(14-13-8)11-5-2-1-3-6-7(5)16-4-15-6/h5-6,9H,7-8,10H2,1-4H3;4-5,8H,6-7,9H2,1-3H3,(H,15,16);3-4,7H,5-6,8H2,1-2H3,(H2,14,15);2*3-4,7H,5-6,8H2,1-2H3,(H2,14,15,16,17);2-3,6H,4-5,7H2,1H3,(H2,13,15)(H,14,16);2-3,6H,4-5,7H2,1H3,(H3,13,14,15,16,17);1-3H,4H2,(H4,10,11,12,13,14)
• InChIKey: FCKNWSBYTPEJOC-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 618.51 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 52
• Rotatable Bonds: 35
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2160.41
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	52

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-1H-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-1H-1,2,4-triazole-3,5-diamine (CID 164978288) is 3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-1H-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-1H-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-1H-1,2,4-triazole-3,5-diamine is CN(C)c1n[nH]c(NCCc2ccc3c(c2)OCO3)n1.CN(C)c1nnc(N(C)CCc2ccc3c(c2)OCO3)n1C.CN(C)c1nnc(NCCc2ccc3c(c2)OCO3)n1C.CN(CCc1ccc2c(c1)OCO2)c1nnc(N)n1C.CNc1n[nH]c(NCCc2ccc3c(c2)OCO3)n1.CNc1nc(N(C)CCc2ccc3c(c2)OCO3)n[nH]1.Cn1c(N)nnc1NCCc1ccc2c(c1)OCO2.Nc1nc(Nc2cccc3c2OCO3)n[nH]1.

What is the InChIKey of 3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-1H-1,2,4-triazole-3,5-diamine?

The InChIKey is FCKNWSBYTPEJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2.C14H19N5O2.3C13H17N5O2.2C12H15N5O2.C9H9N5O2/c1-18(2)14-16-17-15(20(14)4)19(3)8-7-11-5-6-12-13(9-11)22-10-21-12;1-18(2)14-17-16-13(19(14)3)15-7-6-10-4-5-11-12(8-10)21-9-20-11;1-17(13-16-15-12(14)18(13)2)6-5-9-3-4-10-11(7-9)20-8-19-10;1-18(2)13-15-12(16-17-13)14-6-5-9-3-4-10-11(7-9)20-8-19-10;1-14-12-15-13(17-16-12)18(2)6-5-9-3-4-10-11(7-9)20-8-19-10;1-17-11(13)15-16-12(17)14-5-4-8-2-3-9-10(6-8)19-7-18-9;1-13-11-15-12(17-16-11)14-5-4-8-2-3-9-10(6-8)19-7-18-9;10-8-12-9(14-13-8)11-5-2-1-3-6-7(5)16-4-15-6/h5-6,9H,7-8,10H2,1-4H3;4-5,8H,6-7,9H2,1-3H3,(H,15,16);3-4,7H,5-6,8H2,1-2H3,(H2,14,15);2*3-4,7H,5-6,8H2,1-2H3,(H2,14,15,16,17);2-3,6H,4-5,7H2,1H3,(H2,13,15)(H,14,16);2-3,6H,4-5,7H2,1H3,(H3,13,14,15,16,17);1-3H,4H2,(H4,10,11,12,13,14).

What are the key properties of 3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-1H-1,2,4-triazole-3,5-diamine?

3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 2160.41 g/mol, XLogP of 8.74, 35 rotatable bonds, 14 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,4-dimethyl-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N-dimethyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N-methyl-1H-1,2,4-triazole-3,5-diamine;3-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,5-N,5-N,4-tetramethyl-1,2,4-triazole-3,5-diamine;5-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-4-yl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 164978288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).