3-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol

C17H15N7O — CID 162658541

About 3-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol

3-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol (PubChem CID 162658541) has the molecular formula C17H15N7O and a molecular weight of 333.36 g/mol. Its IUPAC name is 3-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol.

Molecular Properties

• Compound Name: 3-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol
• PubChem CID: 162658541
• Molecular Formula: C17H15N7O
• Molecular Weight: 333.36 g/mol
• Exact Mass: 333.13
• IUPAC Name: 3-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol
• SMILES: Nc1nc(NCc2ccccc2)nc2nc(-c3cccc(O)c3)nn12
• InChI: InChI=1S/C17H15N7O/c18-15-21-16(19-10-11-5-2-1-3-6-11)22-17-20-14(23-24(15)17)12-7-4-8-13(25)9-12/h1-9,25H,10H2,(H3,18,19,20,21,22,23)
• InChIKey: VQDNJFFCAHIMQD-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 114.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.36
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol?

The IUPAC name of 3-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol (CID 162658541) is 3-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol.

What is the SMILES notation for 3-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol?

The canonical SMILES for 3-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol is Nc1nc(NCc2ccccc2)nc2nc(-c3cccc(O)c3)nn12.

What is the InChIKey of 3-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol?

The InChIKey is VQDNJFFCAHIMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O/c18-15-21-16(19-10-11-5-2-1-3-6-11)22-17-20-14(23-24(15)17)12-7-4-8-13(25)9-12/h1-9,25H,10H2,(H3,18,19,20,21,22,23).

What are the key properties of 3-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol?

3-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol has a molecular weight of 333.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-amino-5-(benzylamino)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-2-yl]phenol is sourced from PubChem (CID 162658541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).