4-(1H-imidazol-5-yl)but-3-ynenitrile

C7H5N3 — CID 170474200

IUPAC4-(1H-imidazol-5-yl)but-3-ynenitrile
SMILESN#CCC#Cc1cnc[nH]1
InChIInChI=1S/C7H5N3/c8-4-2-1-3-7-5-9-6-10-7/h5-6H,2H2,(H,9,10)
InChIKeyFHPSUWWUYFAISS-UHFFFAOYSA-N
MW131.14 g/mol
LogP0.67
Rot. Bonds

About 4-(1H-imidazol-5-yl)but-3-ynenitrile

4-(1H-imidazol-5-yl)but-3-ynenitrile (PubChem CID 170474200) has the molecular formula C7H5N3 and a molecular weight of 131.14 g/mol. Its IUPAC name is 4-(1H-imidazol-5-yl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(1H-imidazol-5-yl)but-3-ynenitrile
PubChem CID170474200
Molecular FormulaC7H5N3
Molecular Weight131.14 g/mol
Exact Mass131.05
IUPAC Name4-(1H-imidazol-5-yl)but-3-ynenitrile
SMILESN#CCC#Cc1cnc[nH]1
InChIInChI=1S/C7H5N3/c8-4-2-1-3-7-5-9-6-10-7/h5-6H,2H2,(H,9,10)
InChIKeyFHPSUWWUYFAISS-UHFFFAOYSA-N
XLogP0.67
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.14
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-but-1-ynyl-1H-imidazole
CID 141192451
1H-imidazole-5-carbonitrile;hydrate
CID 172852238
1H-imidazole-5-carbonitrile;1H-imidazol-5-ylmethanamine
CID 167606702
4-(5-fluoro-3-pyridinyl)but-3-ynenitrile
CID 170474269
2-amino-4-(1H-imidazol-5-yl)but-3-ynoic acid
CID 146239265
4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynenitrile
CID 170474921
4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile
CID 170475879
5-(3-cyanoprop-1-ynyl)-3-fluoropyridine-2-carbonitrile
CID 170474754
4-(2,4,6-trifluorophenyl)but-3-ynenitrile
CID 170474610
4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]but-3-ynenitrile
CID 170475821
3-acetamido-N-[(1S)-1-amino-3-(1H-imidazol-5-yl)prop-2-ynyl]propanamide
CID 163765729
1H-imidazole-5-carboxylic acid;dihydrate
CID 140542846

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-5-yl)but-3-ynenitrile?
The IUPAC name of 4-(1H-imidazol-5-yl)but-3-ynenitrile (CID 170474200) is 4-(1H-imidazol-5-yl)but-3-ynenitrile.
What is the SMILES notation for 4-(1H-imidazol-5-yl)but-3-ynenitrile?
The canonical SMILES for 4-(1H-imidazol-5-yl)but-3-ynenitrile is N#CCC#Cc1cnc[nH]1.
What is the InChIKey of 4-(1H-imidazol-5-yl)but-3-ynenitrile?
The InChIKey is FHPSUWWUYFAISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3/c8-4-2-1-3-7-5-9-6-10-7/h5-6H,2H2,(H,9,10).
What are the key properties of 4-(1H-imidazol-5-yl)but-3-ynenitrile?
4-(1H-imidazol-5-yl)but-3-ynenitrile has a molecular weight of 131.14 g/mol, XLogP of 0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-5-yl)but-3-ynenitrile is sourced from PubChem (CID 170474200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).