5-ethynyl-1H-imidazole

C5H4N2 — CID 18428363

IUPAC5-ethynyl-1H-imidazole
SMILESC#Cc1cnc[nH]1
InChIInChI=1S/C5H4N2/c1-2-5-3-6-4-7-5/h1,3-4H,(H,6,7)
InChIKeyBJXDBXQZKWQSBV-UHFFFAOYSA-N
MW92.10 g/mol
LogP0.39
Rot. Bonds

About 5-ethynyl-1H-imidazole

5-ethynyl-1H-imidazole (PubChem CID 18428363) has the molecular formula C5H4N2 and a molecular weight of 92.10 g/mol. Its IUPAC name is 5-ethynyl-1H-imidazole.

Molecular Properties

Compound Name5-ethynyl-1H-imidazole
PubChem CID18428363
Molecular FormulaC5H4N2
Molecular Weight92.10 g/mol
Exact Mass92.04
IUPAC Name5-ethynyl-1H-imidazole
SMILESC#Cc1cnc[nH]1
InChIInChI=1S/C5H4N2/c1-2-5-3-6-4-7-5/h1,3-4H,(H,6,7)
InChIKeyBJXDBXQZKWQSBV-UHFFFAOYSA-N
XLogP0.39
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.10
LogP ≤ 50.39
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

Histamine
CID 774
4-Methylimidazole
CID 13195
Histamine Dihydrochloride
CID 5818
2-Ethyl-4-methylimidazole
CID 70262
N,N-Dimethyl-1H-imidazole-4-ethanamine
CID 12656
Histamine Hydrochloride
CID 120160
2-(1H-Imidazol-5-yl)ethan-1-aminium
CID 25201573
N(alpha)-methylhistamine
CID 912
2,4-Dimethylimidazole
CID 70259
1H-imidazole-4-carbonitrile
CID 564457
4(5)-(Trifluoromethyl)imidazole
CID 585891
4-ethenyl-1H-imidazole
CID 271079

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1H-imidazole?
The IUPAC name of 5-ethynyl-1H-imidazole (CID 18428363) is 5-ethynyl-1H-imidazole.
What is the SMILES notation for 5-ethynyl-1H-imidazole?
The canonical SMILES for 5-ethynyl-1H-imidazole is C#Cc1cnc[nH]1.
What is the InChIKey of 5-ethynyl-1H-imidazole?
The InChIKey is BJXDBXQZKWQSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2/c1-2-5-3-6-4-7-5/h1,3-4H,(H,6,7).
What are the key properties of 5-ethynyl-1H-imidazole?
5-ethynyl-1H-imidazole has a molecular weight of 92.10 g/mol, XLogP of 0.39, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1H-imidazole is sourced from PubChem (CID 18428363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).