3-[1-(3-hydroxyprop-1-ynyl)imidazol-2-yl]prop-2-yn-1-ol

C9H8N2O2 — CID 53387235

IUPAC3-[1-(3-hydroxyprop-1-ynyl)imidazol-2-yl]prop-2-yn-1-ol
SMILESOCC#Cc1nccn1C#CCO
InChIInChI=1S/C9H8N2O2/c12-7-1-3-9-10-4-6-11(9)5-2-8-13/h4,6,12-13H,7-8H2
InChIKeyZDMHYSVUUKIDQZ-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.97
Rot. Bonds

About 3-[1-(3-hydroxyprop-1-ynyl)imidazol-2-yl]prop-2-yn-1-ol

3-[1-(3-hydroxyprop-1-ynyl)imidazol-2-yl]prop-2-yn-1-ol (PubChem CID 53387235) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-[1-(3-hydroxyprop-1-ynyl)imidazol-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[1-(3-hydroxyprop-1-ynyl)imidazol-2-yl]prop-2-yn-1-ol
PubChem CID53387235
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name3-[1-(3-hydroxyprop-1-ynyl)imidazol-2-yl]prop-2-yn-1-ol
SMILESOCC#Cc1nccn1C#CCO
InChIInChI=1S/C9H8N2O2/c12-7-1-3-9-10-4-6-11(9)5-2-8-13/h4,6,12-13H,7-8H2
InChIKeyZDMHYSVUUKIDQZ-UHFFFAOYSA-N
XLogP-0.97
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-(3-hydroxyprop-1-ynyl)imidazol-2-yl]prop-2-yn-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxyprop-1-ynyl)imidazol-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[1-(3-hydroxyprop-1-ynyl)imidazol-2-yl]prop-2-yn-1-ol (CID 53387235) is 3-[1-(3-hydroxyprop-1-ynyl)imidazol-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[1-(3-hydroxyprop-1-ynyl)imidazol-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[1-(3-hydroxyprop-1-ynyl)imidazol-2-yl]prop-2-yn-1-ol is OCC#Cc1nccn1C#CCO.
What is the InChIKey of 3-[1-(3-hydroxyprop-1-ynyl)imidazol-2-yl]prop-2-yn-1-ol?
The InChIKey is ZDMHYSVUUKIDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c12-7-1-3-9-10-4-6-11(9)5-2-8-13/h4,6,12-13H,7-8H2.
What are the key properties of 3-[1-(3-hydroxyprop-1-ynyl)imidazol-2-yl]prop-2-yn-1-ol?
3-[1-(3-hydroxyprop-1-ynyl)imidazol-2-yl]prop-2-yn-1-ol has a molecular weight of 176.17 g/mol, XLogP of -0.97, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxyprop-1-ynyl)imidazol-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 53387235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).