3-[4-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C18H21N7O3 — CID 167724076

About 3-[4-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167724076) has the molecular formula C18H21N7O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-[4-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167724076
• Molecular Formula: C18H21N7O3
• Molecular Weight: 383.41 g/mol
• Exact Mass: 383.17
• IUPAC Name: 3-[4-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1nc(CN)nc1NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2
• InChI: InChI=1S/C18H21N7O3/c1-24-18(21-13(7-19)23-24)20-8-10-3-2-4-11-9-25(17(28)15(10)11)12-5-6-14(26)22-16(12)27/h2-4,12H,5-9,19H2,1H3,(H,20,21,23)(H,22,26,27)
• InChIKey: LQDGYTCASGHHKH-UHFFFAOYSA-N
• XLogP: -0.35
• TPSA: 135.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.41
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167724076) is 3-[4-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1nc(CN)nc1NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2.

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

The InChIKey is LQDGYTCASGHHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3/c1-24-18(21-13(7-19)23-24)20-8-10-3-2-4-11-9-25(17(28)15(10)11)12-5-6-14(26)22-16(12)27/h2-4,12H,5-9,19H2,1H3,(H,20,21,23)(H,22,26,27).

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

3-[4-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 383.41 g/mol, XLogP of -0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167724076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).