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

C16H21N11O — CID 163543122

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

3-N-methyl-3-N-[4-[[methyl-[5-[methyl(1H-pyrrol-2-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 163543122) has the molecular formula C16H21N11O and a molecular weight of 383.42 g/mol. Its IUPAC name is 3-N-methyl-3-N-[4-[[methyl-[5-[methyl(1H-pyrrol-2-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-methyl-3-N-[4-[[methyl-[5-[methyl(1H-pyrrol-2-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1H-1,2,4-triazole-3,5-diamine
• PubChem CID: 163543122
• Molecular Formula: C16H21N11O
• Molecular Weight: 383.42 g/mol
• Exact Mass: 383.19
• IUPAC Name: 3-N-methyl-3-N-[4-[[methyl-[5-[methyl(1H-pyrrol-2-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1H-1,2,4-triazole-3,5-diamine
• SMILES: CN(Cc1coc(N(C)c2n[nH]c(N)n2)c1)c1n[nH]c(N(C)c2ccc[nH]2)n1
• InChI: InChI=1S/C16H21N11O/c1-25(14-20-16(24-22-14)26(2)11-5-4-6-18-11)8-10-7-12(28-9-10)27(3)15-19-13(17)21-23-15/h4-7,9,18H,8H2,1-3H3,(H,20,22,24)(H3,17,19,21,23)
• InChIKey: FCUGVBPXMRMMJO-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 147.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.42
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-N-methyl-3-N-[4-[[methyl-[5-[methyl(1H-pyrrol-2-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1H-1,2,4-triazole-3,5-diamine (CID 163543122) is 3-N-methyl-3-N-[4-[[methyl-[5-[methyl(1H-pyrrol-2-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1H-1,2,4-triazole-3,5-diamine.

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

The canonical SMILES for 3-N-methyl-3-N-[4-[[methyl-[5-[methyl(1H-pyrrol-2-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1H-1,2,4-triazole-3,5-diamine is CN(Cc1coc(N(C)c2n[nH]c(N)n2)c1)c1n[nH]c(N(C)c2ccc[nH]2)n1.

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

The InChIKey is FCUGVBPXMRMMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N11O/c1-25(14-20-16(24-22-14)26(2)11-5-4-6-18-11)8-10-7-12(28-9-10)27(3)15-19-13(17)21-23-15/h4-7,9,18H,8H2,1-3H3,(H,20,22,24)(H3,17,19,21,23).

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

3-N-methyl-3-N-[4-[[methyl-[5-[methyl(1H-pyrrol-2-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 383.42 g/mol, XLogP of 1.60, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-methyl-3-N-[4-[[methyl-[5-[methyl(1H-pyrrol-2-yl)amino]-1H-1,2,4-triazol-3-yl]amino]methyl]furan-2-yl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 163543122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).