4-prop-2-ynyl-1H-1,2,4-triazol-5-one

C5H5N3O — CID 107410923

IUPAC4-prop-2-ynyl-1H-1,2,4-triazol-5-one
SMILESC#CCn1cn[nH]c1=O
InChIInChI=1S/C5H5N3O/c1-2-3-8-4-6-7-5(8)9/h1,4H,3H2,(H,7,9)
InChIKeyRUFQGHCASGLULL-UHFFFAOYSA-N
MW123.11 g/mol
LogP-0.80
Rot. Bonds1

About 4-prop-2-ynyl-1H-1,2,4-triazol-5-one

4-prop-2-ynyl-1H-1,2,4-triazol-5-one (PubChem CID 107410923) has the molecular formula C5H5N3O and a molecular weight of 123.11 g/mol. Its IUPAC name is 4-prop-2-ynyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-prop-2-ynyl-1H-1,2,4-triazol-5-one
PubChem CID107410923
Molecular FormulaC5H5N3O
Molecular Weight123.11 g/mol
Exact Mass123.04
IUPAC Name4-prop-2-ynyl-1H-1,2,4-triazol-5-one
SMILESC#CCn1cn[nH]c1=O
InChIInChI=1S/C5H5N3O/c1-2-3-8-4-6-7-5(8)9/h1,4H,3H2,(H,7,9)
InChIKeyRUFQGHCASGLULL-UHFFFAOYSA-N
XLogP-0.80
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-prop-2-ynyl-1H-1,2,4-triazol-5-one 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-ethyl-4H-1,2,4-triazol-3-ol
CID 19919696
4-propyl-1H-1,2,4-triazol-5-one
CID 53710292
4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5(4H)-one
CID 107410925
4-hex-5-ynyl-1H-1,2,4-triazol-5-one
CID 106209065
4-pent-4-ynyl-1H-1,2,4-triazol-5-one
CID 106220359
4-pent-1-yn-3-yl-1H-1,2,4-triazol-5-one
CID 106226503
4-but-3-ynyl-1H-1,2,4-triazol-5-one
CID 107410926
4-pent-4-yn-2-yl-1H-1,2,4-triazol-5-one
CID 107410928
4-pent-3-ynyl-1H-1,2,4-triazol-5-one
CID 107410929
4-but-3-yn-2-yl-1H-1,2,4-triazol-5-one
CID 107410930

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-prop-2-ynyl-1H-1,2,4-triazol-5-one (CID 107410923) is 4-prop-2-ynyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-prop-2-ynyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-prop-2-ynyl-1H-1,2,4-triazol-5-one is C#CCn1cn[nH]c1=O.
What is the InChIKey of 4-prop-2-ynyl-1H-1,2,4-triazol-5-one?
The InChIKey is RUFQGHCASGLULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O/c1-2-3-8-4-6-7-5(8)9/h1,4H,3H2,(H,7,9).
What are the key properties of 4-prop-2-ynyl-1H-1,2,4-triazol-5-one?
4-prop-2-ynyl-1H-1,2,4-triazol-5-one has a molecular weight of 123.11 g/mol, XLogP of -0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).