4-prop-2-ynyl-2H-triazole

C5H5N3 — CID 57461868

IUPAC4-prop-2-ynyl-2H-triazole
SMILESC#CCc1cn[nH]n1
InChIInChI=1S/C5H5N3/c1-2-3-5-4-6-8-7-5/h1,4H,3H2,(H,6,7,8)
InChIKeyFPHXGGZCVCXPGT-UHFFFAOYSA-N
MW107.12 g/mol
LogP-0.02
Rot. Bonds1

About 4-prop-2-ynyl-2H-triazole

4-prop-2-ynyl-2H-triazole (PubChem CID 57461868) has the molecular formula C5H5N3 and a molecular weight of 107.12 g/mol. Its IUPAC name is 4-prop-2-ynyl-2H-triazole.

Molecular Properties

Compound Name4-prop-2-ynyl-2H-triazole
PubChem CID57461868
Molecular FormulaC5H5N3
Molecular Weight107.12 g/mol
Exact Mass107.05
IUPAC Name4-prop-2-ynyl-2H-triazole
SMILESC#CCc1cn[nH]n1
InChIInChI=1S/C5H5N3/c1-2-3-5-4-6-8-7-5/h1,4H,3H2,(H,6,7,8)
InChIKeyFPHXGGZCVCXPGT-UHFFFAOYSA-N
XLogP-0.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.12
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-prop-2-ynyl-2H-triazole 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 4-prop-2-ynyl-2H-triazole?
The IUPAC name of 4-prop-2-ynyl-2H-triazole (CID 57461868) is 4-prop-2-ynyl-2H-triazole.
What is the SMILES notation for 4-prop-2-ynyl-2H-triazole?
The canonical SMILES for 4-prop-2-ynyl-2H-triazole is C#CCc1cn[nH]n1.
What is the InChIKey of 4-prop-2-ynyl-2H-triazole?
The InChIKey is FPHXGGZCVCXPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3/c1-2-3-5-4-6-8-7-5/h1,4H,3H2,(H,6,7,8).
What are the key properties of 4-prop-2-ynyl-2H-triazole?
4-prop-2-ynyl-2H-triazole has a molecular weight of 107.12 g/mol, XLogP of -0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynyl-2H-triazole is sourced from PubChem (CID 57461868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).