5-pent-1-ynyl-1H-imidazole-4-carbonitrile

C₉H₉N₃ — CID 139725891

About 5-pent-1-ynyl-1H-imidazole-4-carbonitrile

5-pent-1-ynyl-1H-imidazole-4-carbonitrile (PubChem CID 139725891) has the molecular formula C₉H₉N₃ and a molecular weight of 159.19 g/mol. Its IUPAC name is 5-pent-1-ynyl-1H-imidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-pent-1-ynyl-1H-imidazole-4-carbonitrile
• PubChem CID: 139725891
• Molecular Formula: C₉H₉N₃
• Molecular Weight: 159.19 g/mol
• Exact Mass: 159.08
• IUPAC Name: 5-pent-1-ynyl-1H-imidazole-4-carbonitrile
• SMILES: CCCC#Cc1[nH]cnc1C#N
• InChI: InChI=1S/C9H9N3/c1-2-3-4-5-8-9(6-10)12-7-11-8/h7H,2-3H2,1H3,(H,11,12)
• InChIKey: RQMHQGACOTWJGJ-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 52.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	159.19
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-pent-1-ynyl-1H-imidazole-4-carbonitrile?

The IUPAC name of 5-pent-1-ynyl-1H-imidazole-4-carbonitrile (CID 139725891) is 5-pent-1-ynyl-1H-imidazole-4-carbonitrile.

What is the SMILES notation for 5-pent-1-ynyl-1H-imidazole-4-carbonitrile?

The canonical SMILES for 5-pent-1-ynyl-1H-imidazole-4-carbonitrile is CCCC#Cc1[nH]cnc1C#N.

What is the InChIKey of 5-pent-1-ynyl-1H-imidazole-4-carbonitrile?

The InChIKey is RQMHQGACOTWJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-2-3-4-5-8-9(6-10)12-7-11-8/h7H,2-3H2,1H3,(H,11,12).

What are the key properties of 5-pent-1-ynyl-1H-imidazole-4-carbonitrile?

5-pent-1-ynyl-1H-imidazole-4-carbonitrile has a molecular weight of 159.19 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-pent-1-ynyl-1H-imidazole-4-carbonitrile is sourced from PubChem (CID 139725891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139725891 — identifiers, structure, computed properties (public domain)

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