(5-bromo-3-pyridinyl)methanol;5-(1,2,4-triazol-1-yl)pyridine-3-carbaldehyde;[5-(1,2,4-triazol-1-yl)-3-pyridinyl]methanol

C22H20BrN9O3 — CID 159997249

About (5-bromo-3-pyridinyl)methanol;5-(1,2,4-triazol-1-yl)pyridine-3-carbaldehyde;[5-(1,2,4-triazol-1-yl)-3-pyridinyl]methanol

(5-bromo-3-pyridinyl)methanol;5-(1,2,4-triazol-1-yl)pyridine-3-carbaldehyde;[5-(1,2,4-triazol-1-yl)-3-pyridinyl]methanol (PubChem CID 159997249) has the molecular formula C22H20BrN9O3 and a molecular weight of 538.37 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)methanol;5-(1,2,4-triazol-1-yl)pyridine-3-carbaldehyde;[5-(1,2,4-triazol-1-yl)-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: (5-bromo-3-pyridinyl)methanol;5-(1,2,4-triazol-1-yl)pyridine-3-carbaldehyde;[5-(1,2,4-triazol-1-yl)-3-pyridinyl]methanol
• PubChem CID: 159997249
• Molecular Formula: C22H20BrN9O3
• Molecular Weight: 538.37 g/mol
• Exact Mass: 537.09
• IUPAC Name: (5-bromo-3-pyridinyl)methanol;5-(1,2,4-triazol-1-yl)pyridine-3-carbaldehyde;[5-(1,2,4-triazol-1-yl)-3-pyridinyl]methanol
• SMILES: O=Cc1cncc(-n2cncn2)c1.OCc1cncc(-n2cncn2)c1.OCc1cncc(Br)c1
• InChI: InChI=1S/C8H8N4O.C8H6N4O.C6H6BrNO/c2*13-4-7-1-8(3-9-2-7)12-6-10-5-11-12;7-6-1-5(4-9)2-8-3-6/h1-3,5-6,13H,4H2;1-6H;1-3,9H,4H2
• InChIKey: OHRSMRHHGHGHNY-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 157.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.37
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)methanol;5-(1,2,4-triazol-1-yl)pyridine-3-carbaldehyde;[5-(1,2,4-triazol-1-yl)-3-pyridinyl]methanol?

The IUPAC name of (5-bromo-3-pyridinyl)methanol;5-(1,2,4-triazol-1-yl)pyridine-3-carbaldehyde;[5-(1,2,4-triazol-1-yl)-3-pyridinyl]methanol (CID 159997249) is (5-bromo-3-pyridinyl)methanol;5-(1,2,4-triazol-1-yl)pyridine-3-carbaldehyde;[5-(1,2,4-triazol-1-yl)-3-pyridinyl]methanol.

What is the SMILES notation for (5-bromo-3-pyridinyl)methanol;5-(1,2,4-triazol-1-yl)pyridine-3-carbaldehyde;[5-(1,2,4-triazol-1-yl)-3-pyridinyl]methanol?

The canonical SMILES for (5-bromo-3-pyridinyl)methanol;5-(1,2,4-triazol-1-yl)pyridine-3-carbaldehyde;[5-(1,2,4-triazol-1-yl)-3-pyridinyl]methanol is O=Cc1cncc(-n2cncn2)c1.OCc1cncc(-n2cncn2)c1.OCc1cncc(Br)c1.

What is the InChIKey of (5-bromo-3-pyridinyl)methanol;5-(1,2,4-triazol-1-yl)pyridine-3-carbaldehyde;[5-(1,2,4-triazol-1-yl)-3-pyridinyl]methanol?

The InChIKey is OHRSMRHHGHGHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O.C8H6N4O.C6H6BrNO/c2*13-4-7-1-8(3-9-2-7)12-6-10-5-11-12;7-6-1-5(4-9)2-8-3-6/h1-3,5-6,13H,4H2;1-6H;1-3,9H,4H2.

What are the key properties of (5-bromo-3-pyridinyl)methanol;5-(1,2,4-triazol-1-yl)pyridine-3-carbaldehyde;[5-(1,2,4-triazol-1-yl)-3-pyridinyl]methanol?

(5-bromo-3-pyridinyl)methanol;5-(1,2,4-triazol-1-yl)pyridine-3-carbaldehyde;[5-(1,2,4-triazol-1-yl)-3-pyridinyl]methanol has a molecular weight of 538.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-3-pyridinyl)methanol;5-(1,2,4-triazol-1-yl)pyridine-3-carbaldehyde;[5-(1,2,4-triazol-1-yl)-3-pyridinyl]methanol is sourced from PubChem (CID 159997249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).