(1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone

C₈H₉N₅O — CID 130508831

About (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone

(1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 130508831) has the molecular formula C₈H₉N₅O and a molecular weight of 191.19 g/mol. Its IUPAC name is (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

• Compound Name: (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone
• PubChem CID: 130508831
• Molecular Formula: C₈H₉N₅O
• Molecular Weight: 191.19 g/mol
• Exact Mass: 191.08
• IUPAC Name: (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone
• SMILES: CCn1cnc(C(=O)c2ncn[nH]2)c1
• InChI: InChI=1S/C8H9N5O/c1-2-13-3-6(10-5-13)7(14)8-9-4-11-12-8/h3-5H,2H2,1H3,(H,9,11,12)
• InChIKey: XWRYXWXHDCOYQP-UHFFFAOYSA-N
• XLogP: 0.25
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	191.19
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone?

The IUPAC name of (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone (CID 130508831) is (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone.

What is the SMILES notation for (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone?

The canonical SMILES for (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone is CCn1cnc(C(=O)c2ncn[nH]2)c1.

What is the InChIKey of (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone?

The InChIKey is XWRYXWXHDCOYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O/c1-2-13-3-6(10-5-13)7(14)8-9-4-11-12-8/h3-5H,2H2,1H3,(H,9,11,12).

What are the key properties of (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone?

(1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 191.19 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethylimidazol-4-yl)-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 130508831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130508831 — identifiers, structure, computed properties (public domain)

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