5-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzene-1,3-diol

C18H16N6O2 — CID 162672425

About 5-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzene-1,3-diol

5-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzene-1,3-diol (PubChem CID 162672425) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 5-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 5-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzene-1,3-diol
• PubChem CID: 162672425
• Molecular Formula: C18H16N6O2
• Molecular Weight: 348.37 g/mol
• Exact Mass: 348.13
• IUPAC Name: 5-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzene-1,3-diol
• SMILES: Nc1nc(NCc2ccccc2)cc2nc(-c3cc(O)cc(O)c3)nn12
• InChI: InChI=1S/C18H16N6O2/c19-18-21-15(20-10-11-4-2-1-3-5-11)9-16-22-17(23-24(16)18)12-6-13(25)8-14(26)7-12/h1-9,20,25-26H,10H2,(H2,19,21)
• InChIKey: DHMQVYWJVJLSRQ-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 121.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.37
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzene-1,3-diol?

The IUPAC name of 5-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzene-1,3-diol (CID 162672425) is 5-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzene-1,3-diol.

What is the SMILES notation for 5-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzene-1,3-diol?

The canonical SMILES for 5-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzene-1,3-diol is Nc1nc(NCc2ccccc2)cc2nc(-c3cc(O)cc(O)c3)nn12.

What is the InChIKey of 5-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzene-1,3-diol?

The InChIKey is DHMQVYWJVJLSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c19-18-21-15(20-10-11-4-2-1-3-5-11)9-16-22-17(23-24(16)18)12-6-13(25)8-14(26)7-12/h1-9,20,25-26H,10H2,(H2,19,21).

What are the key properties of 5-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzene-1,3-diol?

5-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzene-1,3-diol has a molecular weight of 348.37 g/mol, XLogP of 2.40, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-amino-7-(benzylamino)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]benzene-1,3-diol is sourced from PubChem (CID 162672425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).