5-[(3-pent-1-ynylphenyl)methyl]-1H-imidazole

C15H16N2 — CID 24825518

IUPAC5-[(3-pent-1-ynylphenyl)methyl]-1H-imidazole
SMILESCCCC#Cc1cccc(Cc2cnc[nH]2)c1
InChIInChI=1S/C15H16N2/c1-2-3-4-6-13-7-5-8-14(9-13)10-15-11-16-12-17-15/h5,7-9,11-12H,2-3,10H2,1H3,(H,16,17)
InChIKeyJAPGJDHRYBFKBD-UHFFFAOYSA-N
MW224.31 g/mol
LogP3.15
Rot. Bonds3

About 5-[(3-pent-1-ynylphenyl)methyl]-1H-imidazole

5-[(3-pent-1-ynylphenyl)methyl]-1H-imidazole (PubChem CID 24825518) has the molecular formula C15H16N2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 5-[(3-pent-1-ynylphenyl)methyl]-1H-imidazole.

Molecular Properties

Compound Name5-[(3-pent-1-ynylphenyl)methyl]-1H-imidazole
PubChem CID24825518
Molecular FormulaC15H16N2
Molecular Weight224.31 g/mol
Exact Mass224.13
IUPAC Name5-[(3-pent-1-ynylphenyl)methyl]-1H-imidazole
SMILESCCCC#Cc1cccc(Cc2cnc[nH]2)c1
InChIInChI=1S/C15H16N2/c1-2-3-4-6-13-7-5-8-14(9-13)10-15-11-16-12-17-15/h5,7-9,11-12H,2-3,10H2,1H3,(H,16,17)
InChIKeyJAPGJDHRYBFKBD-UHFFFAOYSA-N
XLogP3.15
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Medetomidine Hydrochloride
CID 68601
Mifentidine
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CID 69590
Fipamezole
CID 213041
Detomidine
CID 56032
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CID 5310982
Atipamezole Hydrochloride
CID 13649426

Frequently Asked Questions

What is the IUPAC name of 5-[(3-pent-1-ynylphenyl)methyl]-1H-imidazole?
The IUPAC name of 5-[(3-pent-1-ynylphenyl)methyl]-1H-imidazole (CID 24825518) is 5-[(3-pent-1-ynylphenyl)methyl]-1H-imidazole.
What is the SMILES notation for 5-[(3-pent-1-ynylphenyl)methyl]-1H-imidazole?
The canonical SMILES for 5-[(3-pent-1-ynylphenyl)methyl]-1H-imidazole is CCCC#Cc1cccc(Cc2cnc[nH]2)c1.
What is the InChIKey of 5-[(3-pent-1-ynylphenyl)methyl]-1H-imidazole?
The InChIKey is JAPGJDHRYBFKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2/c1-2-3-4-6-13-7-5-8-14(9-13)10-15-11-16-12-17-15/h5,7-9,11-12H,2-3,10H2,1H3,(H,16,17).
What are the key properties of 5-[(3-pent-1-ynylphenyl)methyl]-1H-imidazole?
5-[(3-pent-1-ynylphenyl)methyl]-1H-imidazole has a molecular weight of 224.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-pent-1-ynylphenyl)methyl]-1H-imidazole is sourced from PubChem (CID 24825518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).