7-(3-isocyanophenyl)-2-[(5-pyrazol-1-yltetrazol-1-yl)methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C21H14N14 — CID 147923938

About 7-(3-isocyanophenyl)-2-[(5-pyrazol-1-yltetrazol-1-yl)methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

7-(3-isocyanophenyl)-2-[(5-pyrazol-1-yltetrazol-1-yl)methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 147923938) has the molecular formula C21H14N14 and a molecular weight of 462.44 g/mol. Its IUPAC name is 7-(3-isocyanophenyl)-2-[(5-pyrazol-1-yltetrazol-1-yl)methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 7-(3-isocyanophenyl)-2-[(5-pyrazol-1-yltetrazol-1-yl)methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• PubChem CID: 147923938
• Molecular Formula: C21H14N14
• Molecular Weight: 462.44 g/mol
• Exact Mass: 462.15
• IUPAC Name: 7-(3-isocyanophenyl)-2-[(5-pyrazol-1-yltetrazol-1-yl)methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• SMILES: [C-]#[N+]c1cccc(-c2nc(N)n3nc(Cn4nnnc4-n4cccn4)nc3c2-c2ccncn2)c1
• InChI: InChI=1S/C21H14N14/c1-23-14-5-2-4-13(10-14)18-17(15-6-8-24-12-25-15)19-27-16(30-35(19)20(22)28-18)11-34-21(29-31-32-34)33-9-3-7-26-33/h2-10,12H,11H2,(H2,22,28)
• InChIKey: IIOJAMYFRPVMCG-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 160.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.44
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-(3-isocyanophenyl)-2-[(5-pyrazol-1-yltetrazol-1-yl)methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 147923938) is 7-(3-isocyanophenyl)-2-[(5-pyrazol-1-yltetrazol-1-yl)methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

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

The canonical SMILES for 7-(3-isocyanophenyl)-2-[(5-pyrazol-1-yltetrazol-1-yl)methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is [C-]#[N+]c1cccc(-c2nc(N)n3nc(Cn4nnnc4-n4cccn4)nc3c2-c2ccncn2)c1.

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

The InChIKey is IIOJAMYFRPVMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N14/c1-23-14-5-2-4-13(10-14)18-17(15-6-8-24-12-25-15)19-27-16(30-35(19)20(22)28-18)11-34-21(29-31-32-34)33-9-3-7-26-33/h2-10,12H,11H2,(H2,22,28).

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

7-(3-isocyanophenyl)-2-[(5-pyrazol-1-yltetrazol-1-yl)methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 462.44 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-isocyanophenyl)-2-[(5-pyrazol-1-yltetrazol-1-yl)methyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 147923938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).