1-but-3-ynyl-2-phenylimidazole

C13H12N2 — CID 55249657

IUPAC1-but-3-ynyl-2-phenylimidazole
SMILESC#CCCn1ccnc1-c1ccccc1
InChIInChI=1S/C13H12N2/c1-2-3-10-15-11-9-14-13(15)12-7-5-4-6-8-12/h1,4-9,11H,3,10H2
InChIKeyQUDDVCSDXHUXED-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.57
Rot. Bonds3

About 1-but-3-ynyl-2-phenylimidazole

1-but-3-ynyl-2-phenylimidazole (PubChem CID 55249657) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-but-3-ynyl-2-phenylimidazole.

Molecular Properties

Compound Name1-but-3-ynyl-2-phenylimidazole
PubChem CID55249657
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Name1-but-3-ynyl-2-phenylimidazole
SMILESC#CCCn1ccnc1-c1ccccc1
InChIInChI=1S/C13H12N2/c1-2-3-10-15-11-9-14-13(15)12-7-5-4-6-8-12/h1,4-9,11H,3,10H2
InChIKeyQUDDVCSDXHUXED-UHFFFAOYSA-N
XLogP2.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-2-phenylimidazole?
The IUPAC name of 1-but-3-ynyl-2-phenylimidazole (CID 55249657) is 1-but-3-ynyl-2-phenylimidazole.
What is the SMILES notation for 1-but-3-ynyl-2-phenylimidazole?
The canonical SMILES for 1-but-3-ynyl-2-phenylimidazole is C#CCCn1ccnc1-c1ccccc1.
What is the InChIKey of 1-but-3-ynyl-2-phenylimidazole?
The InChIKey is QUDDVCSDXHUXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2/c1-2-3-10-15-11-9-14-13(15)12-7-5-4-6-8-12/h1,4-9,11H,3,10H2.
What are the key properties of 1-but-3-ynyl-2-phenylimidazole?
1-but-3-ynyl-2-phenylimidazole has a molecular weight of 196.25 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-2-phenylimidazole is sourced from PubChem (CID 55249657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).