5-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C18H19N7O4 — CID 167729625

About 5-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167729625) has the molecular formula C18H19N7O4 and a molecular weight of 397.40 g/mol. Its IUPAC name is 5-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167729625
• Molecular Formula: C18H19N7O4
• Molecular Weight: 397.40 g/mol
• Exact Mass: 397.15
• IUPAC Name: 5-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cn1nc(CN)nc1NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C18H19N7O4/c1-24-18(21-13(7-19)23-24)20-8-9-2-3-10-11(6-9)17(29)25(16(10)28)12-4-5-14(26)22-15(12)27/h2-3,6,12H,4-5,7-8,19H2,1H3,(H,20,21,23)(H,22,26,27)
• InChIKey: AWHVVPGQLZUYGV-UHFFFAOYSA-N
• XLogP: -0.71
• TPSA: 152.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.40
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167729625) is 5-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cn1nc(CN)nc1NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 5-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is AWHVVPGQLZUYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O4/c1-24-18(21-13(7-19)23-24)20-8-9-2-3-10-11(6-9)17(29)25(16(10)28)12-4-5-14(26)22-15(12)27/h2-3,6,12H,4-5,7-8,19H2,1H3,(H,20,21,23)(H,22,26,27).

What are the key properties of 5-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 397.40 g/mol, XLogP of -0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167729625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).