3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-4-methyl-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-4-methyl-1,2,4-triazole-3,5-diamine

C20H29N11O — CID 146588977

About 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-4-methyl-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-4-methyl-1,2,4-triazole-3,5-diamine

3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-4-methyl-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-4-methyl-1,2,4-triazole-3,5-diamine (PubChem CID 146588977) has the molecular formula C20H29N11O and a molecular weight of 439.53 g/mol. Its IUPAC name is 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-4-methyl-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-4-methyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-4-methyl-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-4-methyl-1,2,4-triazole-3,5-diamine
• PubChem CID: 146588977
• Molecular Formula: C20H29N11O
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.26
• IUPAC Name: 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-4-methyl-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-4-methyl-1,2,4-triazole-3,5-diamine
• SMILES: CN(Cn1ccc(CCNc2nnc(N)n2C)c1)c1nnc(NCCc2ccoc2)n1C
• InChI: InChI=1S/C20H29N11O/c1-28(20-27-26-19(30(20)3)23-9-5-16-7-11-32-13-16)14-31-10-6-15(12-31)4-8-22-18-25-24-17(21)29(18)2/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H2,21,24)(H,22,25)(H,23,26)
• InChIKey: CYALTNWTQGBAEJ-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 132.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-4-methyl-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-4-methyl-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-4-methyl-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-4-methyl-1,2,4-triazole-3,5-diamine (CID 146588977) is 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-4-methyl-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-4-methyl-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-4-methyl-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-4-methyl-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-4-methyl-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-4-methyl-1,2,4-triazole-3,5-diamine is CN(Cn1ccc(CCNc2nnc(N)n2C)c1)c1nnc(NCCc2ccoc2)n1C.

What is the InChIKey of 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-4-methyl-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-4-methyl-1,2,4-triazole-3,5-diamine?

The InChIKey is CYALTNWTQGBAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N11O/c1-28(20-27-26-19(30(20)3)23-9-5-16-7-11-32-13-16)14-31-10-6-15(12-31)4-8-22-18-25-24-17(21)29(18)2/h6-7,10-13H,4-5,8-9,14H2,1-3H3,(H2,21,24)(H,22,25)(H,23,26).

What are the key properties of 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-4-methyl-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-4-methyl-1,2,4-triazole-3,5-diamine?

3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-4-methyl-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-4-methyl-1,2,4-triazole-3,5-diamine has a molecular weight of 439.53 g/mol, XLogP of 1.32, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[2-[1-[[[5-[2-(furan-3-yl)ethylamino]-4-methyl-1,2,4-triazol-3-yl]-methylamino]methyl]pyrrol-3-yl]ethyl]-4-methyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 146588977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).