N'-[amino(cyanomethyl)amino]-4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]benzenecarboximidamide

C19H20N12O — CID 153381347

About N'-[amino(cyanomethyl)amino]-4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]benzenecarboximidamide

N'-[amino(cyanomethyl)amino]-4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]benzenecarboximidamide (PubChem CID 153381347) has the molecular formula C19H20N12O and a molecular weight of 432.45 g/mol. Its IUPAC name is N'-[amino(cyanomethyl)amino]-4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-[amino(cyanomethyl)amino]-4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]benzenecarboximidamide
• PubChem CID: 153381347
• Molecular Formula: C19H20N12O
• Molecular Weight: 432.45 g/mol
• Exact Mass: 432.19
• IUPAC Name: N'-[amino(cyanomethyl)amino]-4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]benzenecarboximidamide
• SMILES: N#CCN(N)/N=C(\N)c1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1
• InChI: InChI=1S/C19H20N12O/c20-8-10-30(23)28-15(21)13-5-3-12(4-6-13)7-9-24-18-26-17(22)31-19(27-18)25-16(29-31)14-2-1-11-32-14/h1-6,11H,7,9-10,23H2,(H2,21,28)(H3,22,24,25,26,27,29)
• InChIKey: QQCVQQDOEGUGEV-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 198.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.45
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[amino(cyanomethyl)amino]-4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]benzenecarboximidamide?

The IUPAC name of N'-[amino(cyanomethyl)amino]-4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]benzenecarboximidamide (CID 153381347) is N'-[amino(cyanomethyl)amino]-4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]benzenecarboximidamide.

What is the SMILES notation for N'-[amino(cyanomethyl)amino]-4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]benzenecarboximidamide?

The canonical SMILES for N'-[amino(cyanomethyl)amino]-4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]benzenecarboximidamide is N#CCN(N)/N=C(\N)c1ccc(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)cc1.

What is the InChIKey of N'-[amino(cyanomethyl)amino]-4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]benzenecarboximidamide?

The InChIKey is QQCVQQDOEGUGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N12O/c20-8-10-30(23)28-15(21)13-5-3-12(4-6-13)7-9-24-18-26-17(22)31-19(27-18)25-16(29-31)14-2-1-11-32-14/h1-6,11H,7,9-10,23H2,(H2,21,28)(H3,22,24,25,26,27,29).

What are the key properties of N'-[amino(cyanomethyl)amino]-4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]benzenecarboximidamide?

N'-[amino(cyanomethyl)amino]-4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]benzenecarboximidamide has a molecular weight of 432.45 g/mol, XLogP of 0.34, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[amino(cyanomethyl)amino]-4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]benzenecarboximidamide is sourced from PubChem (CID 153381347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).