5-but-1-ynyl-1H-imidazole

C7H8N2 — CID 141192451

IUPAC5-but-1-ynyl-1H-imidazole
SMILESCCC#Cc1cnc[nH]1
InChIInChI=1S/C7H8N2/c1-2-3-4-7-5-8-6-9-7/h5-6H,2H2,1H3,(H,8,9)
InChIKeyFTNPTIXJRKSSOE-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.17
Rot. Bonds

About 5-but-1-ynyl-1H-imidazole

5-but-1-ynyl-1H-imidazole (PubChem CID 141192451) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 5-but-1-ynyl-1H-imidazole.

Molecular Properties

Compound Name5-but-1-ynyl-1H-imidazole
PubChem CID141192451
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name5-but-1-ynyl-1H-imidazole
SMILESCCC#Cc1cnc[nH]1
InChIInChI=1S/C7H8N2/c1-2-3-4-7-5-8-6-9-7/h5-6H,2H2,1H3,(H,8,9)
InChIKeyFTNPTIXJRKSSOE-UHFFFAOYSA-N
XLogP1.17
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-but-1-ynyl-1H-imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1H-imidazol-5-yl)but-3-ynenitrile
CID 170474200
1H-imidazole-5-carbonitrile;hydrate
CID 172852238
5-but-1-ynyl-2-iodo-1H-imidazole
CID 90201451
2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid
CID 146239265
1H-imidazole-5-carbonitrile;1H-imidazol-5-ylmethanamine
CID 167606702
ethane;1-(1H-imidazol-5-yl)propan-1-one
CID 145105684
3-acetamido-N-[(1S)-1-amino-3-(1H-imidazol-5-yl)prop-2-ynyl]propanamide
CID 163765729
5-ethyl-1H-imidazole;molecular hydrogen;propane
CID 153371786
(1S)-1-(1H-imidazol-5-yl)propan-1-amine
CID 68653540
N-ethyl-N-methyl-1H-imidazol-5-amine
CID 163951508
ethane;5-(ethoxymethyl)-1H-imidazole
CID 176980020
5-[(3-bromo-5-ethylcyclopenta-1,3-dien-1-yl)methyl]-1H-imidazole
CID 123461119

Frequently Asked Questions

What is the IUPAC name of 5-but-1-ynyl-1H-imidazole?
The IUPAC name of 5-but-1-ynyl-1H-imidazole (CID 141192451) is 5-but-1-ynyl-1H-imidazole.
What is the SMILES notation for 5-but-1-ynyl-1H-imidazole?
The canonical SMILES for 5-but-1-ynyl-1H-imidazole is CCC#Cc1cnc[nH]1.
What is the InChIKey of 5-but-1-ynyl-1H-imidazole?
The InChIKey is FTNPTIXJRKSSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-2-3-4-7-5-8-6-9-7/h5-6H,2H2,1H3,(H,8,9).
What are the key properties of 5-but-1-ynyl-1H-imidazole?
5-but-1-ynyl-1H-imidazole has a molecular weight of 120.15 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-ynyl-1H-imidazole is sourced from PubChem (CID 141192451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).