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

C29H41N17S — CID 146588677

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

4-methyl-3-N-[5-[2-[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]ethyl]-1H-pyrrol-3-yl]-5-N-[2-[4-[[methyl-[5-[(4-methylthiophen-3-yl)methylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]-1H-pyrrol-2-yl]ethyl]-1,2,4-triazole-3,5-diamine (PubChem CID 146588677) has the molecular formula C29H41N17S and a molecular weight of 659.83 g/mol. Its IUPAC name is 4-methyl-3-N-[5-[2-[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]ethyl]-1H-pyrrol-3-yl]-5-N-[2-[4-[[methyl-[5-[(4-methylthiophen-3-yl)methylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]-1H-pyrrol-2-yl]ethyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 4-methyl-3-N-[5-[2-[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]ethyl]-1H-pyrrol-3-yl]-5-N-[2-[4-[[methyl-[5-[(4-methylthiophen-3-yl)methylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]-1H-pyrrol-2-yl]ethyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 146588677
• Molecular Formula: C29H41N17S
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.35
• IUPAC Name: 4-methyl-3-N-[5-[2-[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]ethyl]-1H-pyrrol-3-yl]-5-N-[2-[4-[[methyl-[5-[(4-methylthiophen-3-yl)methylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]-1H-pyrrol-2-yl]ethyl]-1,2,4-triazole-3,5-diamine
• SMILES: CNc1nc(N(C)CCc2cc(Nc3nnc(NCCc4cc(CN(C)c5n[nH]c(NCc6cscc6C)n5)c[nH]4)n3C)c[nH]2)n[nH]1
• InChI: InChI=1S/C29H41N17S/c1-18-16-47-17-20(18)13-34-25-37-28(42-39-25)45(4)15-19-10-21(32-12-19)6-8-31-26-40-43-29(46(26)5)35-23-11-22(33-14-23)7-9-44(3)27-36-24(30-2)38-41-27/h10-12,14,16-17,32-33H,6-9,13,15H2,1-5H3,(H,31,40)(H,35,43)(H2,30,36,38,41)(H2,34,37,39,42)
• InChIKey: VSMIHQLNABPJOS-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 200.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 4-methyl-3-N-[5-[2-[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]ethyl]-1H-pyrrol-3-yl]-5-N-[2-[4-[[methyl-[5-[(4-methylthiophen-3-yl)methylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]-1H-pyrrol-2-yl]ethyl]-1,2,4-triazole-3,5-diamine (CID 146588677) is 4-methyl-3-N-[5-[2-[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]ethyl]-1H-pyrrol-3-yl]-5-N-[2-[4-[[methyl-[5-[(4-methylthiophen-3-yl)methylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]-1H-pyrrol-2-yl]ethyl]-1,2,4-triazole-3,5-diamine.

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

The canonical SMILES for 4-methyl-3-N-[5-[2-[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]ethyl]-1H-pyrrol-3-yl]-5-N-[2-[4-[[methyl-[5-[(4-methylthiophen-3-yl)methylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]-1H-pyrrol-2-yl]ethyl]-1,2,4-triazole-3,5-diamine is CNc1nc(N(C)CCc2cc(Nc3nnc(NCCc4cc(CN(C)c5n[nH]c(NCc6cscc6C)n5)c[nH]4)n3C)c[nH]2)n[nH]1.

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

The InChIKey is VSMIHQLNABPJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N17S/c1-18-16-47-17-20(18)13-34-25-37-28(42-39-25)45(4)15-19-10-21(32-12-19)6-8-31-26-40-43-29(46(26)5)35-23-11-22(33-14-23)7-9-44(3)27-36-24(30-2)38-41-27/h10-12,14,16-17,32-33H,6-9,13,15H2,1-5H3,(H,31,40)(H,35,43)(H2,30,36,38,41)(H2,34,37,39,42).

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

4-methyl-3-N-[5-[2-[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]ethyl]-1H-pyrrol-3-yl]-5-N-[2-[4-[[methyl-[5-[(4-methylthiophen-3-yl)methylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]-1H-pyrrol-2-yl]ethyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 659.83 g/mol, XLogP of 3.44, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-N-[5-[2-[methyl-[5-(methylamino)-1H-1,2,4-triazol-3-yl]amino]ethyl]-1H-pyrrol-3-yl]-5-N-[2-[4-[[methyl-[5-[(4-methylthiophen-3-yl)methylamino]-1H-1,2,4-triazol-3-yl]amino]methyl]-1H-pyrrol-2-yl]ethyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 146588677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).