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;3-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]-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]-1H-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,5-N-trimethyl-1H-1,2,4-triazole-3,5-diamine

C99H126N40O16 — CID 158911719

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;3-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]-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]-1H-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,5-N-trimethyl-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;3-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]-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]-1H-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,5-N-trimethyl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 158911719) has the molecular formula C99H126N40O16 and a molecular weight of 2132.36 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;3-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]-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]-1H-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,5-N-trimethyl-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;3-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]-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]-1H-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,5-N-trimethyl-1H-1,2,4-triazole-3,5-diamine
• PubChem CID: 158911719
• Molecular Formula: C99H126N40O16
• Molecular Weight: 2132.36 g/mol
• Exact Mass: 2131.03
• 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;3-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]-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]-1H-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,5-N-trimethyl-1H-1,2,4-triazole-3,5-diamine
• SMILES: CN(C)c1n[nH]c(N(C)Cc2ccc3c(c2)OCO3)n1.CN(C)c1nnc(NCc2ccc3c(c2)OCO3)n1C.CN(CCc1ccc2c(c1)OCO2)c1n[nH]c(N)n1.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(NCCc2ccc3c(c2)OCO3)n[nH]1
• InChI: InChI=1S/4C13H17N5O2.3C12H15N5O2.C11H13N5O2/c1-17(2)12-14-13(16-15-12)18(3)7-9-4-5-10-11(6-9)20-8-19-10;1-17(2)13-16-15-12(18(13)3)14-7-9-4-5-10-11(6-9)20-8-19-10;1-17(13-16-15-12(14)18(13)2)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(12-14-11(13)15-16-12)5-4-8-2-3-9-10(6-8)19-7-18-9;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;12-10-14-11(16-15-10)13-4-3-7-1-2-8-9(5-7)18-6-17-8/h4-6H,7-8H2,1-3H3,(H,14,15,16);4-6H,7-8H2,1-3H3,(H,14,15);3-4,7H,5-6,8H2,1-2H3,(H2,14,15);3-4,7H,5-6,8H2,1-2H3,(H2,14,15,16,17);2-3,6H,4-5,7H2,1H3,(H3,13,14,15,16);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);1-2,5H,3-4,6H2,(H4,12,13,14,15,16)
• InChIKey: JGSSMCRRMKZBBA-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 643.36 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 51
• Rotatable Bonds: 34
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2132.36
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	51

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;3-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]-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]-1H-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,5-N-trimethyl-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;3-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]-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]-1H-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,5-N-trimethyl-1H-1,2,4-triazole-3,5-diamine (CID 158911719) 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;3-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]-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]-1H-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,5-N-trimethyl-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;3-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]-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]-1H-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,5-N-trimethyl-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;3-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]-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]-1H-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,5-N-trimethyl-1H-1,2,4-triazole-3,5-diamine is CN(C)c1n[nH]c(N(C)Cc2ccc3c(c2)OCO3)n1.CN(C)c1nnc(NCc2ccc3c(c2)OCO3)n1C.CN(CCc1ccc2c(c1)OCO2)c1n[nH]c(N)n1.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(NCCc2ccc3c(c2)OCO3)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;3-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]-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]-1H-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,5-N-trimethyl-1H-1,2,4-triazole-3,5-diamine?

The InChIKey is JGSSMCRRMKZBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H17N5O2.3C12H15N5O2.C11H13N5O2/c1-17(2)12-14-13(16-15-12)18(3)7-9-4-5-10-11(6-9)20-8-19-10;1-17(2)13-16-15-12(18(13)3)14-7-9-4-5-10-11(6-9)20-8-19-10;1-17(13-16-15-12(14)18(13)2)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(12-14-11(13)15-16-12)5-4-8-2-3-9-10(6-8)19-7-18-9;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;12-10-14-11(16-15-10)13-4-3-7-1-2-8-9(5-7)18-6-17-8/h4-6H,7-8H2,1-3H3,(H,14,15,16);4-6H,7-8H2,1-3H3,(H,14,15);3-4,7H,5-6,8H2,1-2H3,(H2,14,15);3-4,7H,5-6,8H2,1-2H3,(H2,14,15,16,17);2-3,6H,4-5,7H2,1H3,(H3,13,14,15,16);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);1-2,5H,3-4,6H2,(H4,12,13,14,15,16).

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;3-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]-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]-1H-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,5-N-trimethyl-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;3-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]-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]-1H-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,5-N-trimethyl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 2132.36 g/mol, XLogP of 8.09, 34 rotatable bonds, 15 hydrogen bond donors, and 51 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;3-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]-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]-1H-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,4-trimethyl-1,2,4-triazole-3,5-diamine;5-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-N,5-N-trimethyl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158911719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).