5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyridin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one

C25H18N12O — CID 156627792

About 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyridin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one

5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyridin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one (PubChem CID 156627792) has the molecular formula C25H18N12O and a molecular weight of 502.50 g/mol. Its IUPAC name is 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyridin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyridin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
• PubChem CID: 156627792
• Molecular Formula: C25H18N12O
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.17
• IUPAC Name: 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyridin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
• SMILES: [C-]#[N+]c1cccc(-c2nc(N)n3nc(Cn4nnnc4-c4ccccn4)nc3c2-c2ccc(=O)n(C)c2)c1
• InChI: InChI=1S/C25H18N12O/c1-27-17-7-5-6-15(12-17)22-21(16-9-10-20(38)35(2)13-16)24-29-19(32-37(24)25(26)30-22)14-36-23(31-33-34-36)18-8-3-4-11-28-18/h3-13H,14H2,2H3,(H2,26,30)
• InChIKey: IQOBQCOEHQYEJN-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 151.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyridin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?

The IUPAC name of 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyridin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one (CID 156627792) is 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyridin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one.

What is the SMILES notation for 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyridin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?

The canonical SMILES for 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyridin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one is [C-]#[N+]c1cccc(-c2nc(N)n3nc(Cn4nnnc4-c4ccccn4)nc3c2-c2ccc(=O)n(C)c2)c1.

What is the InChIKey of 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyridin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?

The InChIKey is IQOBQCOEHQYEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N12O/c1-27-17-7-5-6-15(12-17)22-21(16-9-10-20(38)35(2)13-16)24-29-19(32-37(24)25(26)30-22)14-36-23(31-33-34-36)18-8-3-4-11-28-18/h3-13H,14H2,2H3,(H2,26,30).

What are the key properties of 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyridin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?

5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyridin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one has a molecular weight of 502.50 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyridin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 156627792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).