4-but-3-yn-2-yl-1H-1,2,4-triazol-5-one

C6H7N3O — CID 107410930

IUPAC4-but-3-yn-2-yl-1H-1,2,4-triazol-5-one
SMILESC#CC(C)n1cn[nH]c1=O
InChIInChI=1S/C6H7N3O/c1-3-5(2)9-4-7-8-6(9)10/h1,4-5H,2H3,(H,8,10)
InChIKeyQCEDACAITWORGS-UHFFFAOYSA-N
MW137.14 g/mol
LogP-0.23
Rot. Bonds1

About 4-but-3-yn-2-yl-1H-1,2,4-triazol-5-one

4-but-3-yn-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 107410930) has the molecular formula C6H7N3O and a molecular weight of 137.14 g/mol. Its IUPAC name is 4-but-3-yn-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-but-3-yn-2-yl-1H-1,2,4-triazol-5-one
PubChem CID107410930
Molecular FormulaC6H7N3O
Molecular Weight137.14 g/mol
Exact Mass137.06
IUPAC Name4-but-3-yn-2-yl-1H-1,2,4-triazol-5-one
SMILESC#CC(C)n1cn[nH]c1=O
InChIInChI=1S/C6H7N3O/c1-3-5(2)9-4-7-8-6(9)10/h1,4-5H,2H3,(H,8,10)
InChIKeyQCEDACAITWORGS-UHFFFAOYSA-N
XLogP-0.23
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-but-3-yn-2-yl-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-Isopropyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 23570752
4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5(4H)-one
CID 107410925
4-(2-methylpent-3-yn-2-yl)-1H-1,2,4-triazol-5-one
CID 118971681
4-butan-2-yl-1H-1,2,4-triazol-5-one
CID 140400399
4-(2-methylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one
CID 145080946
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-hex-1-yn-3-yl-1H-1,2,4-triazol-5-one
CID 106226592
4-prop-2-ynyl-1H-1,2,4-triazol-5-one
CID 107410923
4-but-3-ynyl-1H-1,2,4-triazol-5-one
CID 107410926
4-hex-5-yn-3-yl-1H-1,2,4-triazol-5-one
CID 107410927
4-pent-4-yn-2-yl-1H-1,2,4-triazol-5-one
CID 107410928

Frequently Asked Questions

What is the IUPAC name of 4-but-3-yn-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-but-3-yn-2-yl-1H-1,2,4-triazol-5-one (CID 107410930) is 4-but-3-yn-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-but-3-yn-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-but-3-yn-2-yl-1H-1,2,4-triazol-5-one is C#CC(C)n1cn[nH]c1=O.
What is the InChIKey of 4-but-3-yn-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is QCEDACAITWORGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O/c1-3-5(2)9-4-7-8-6(9)10/h1,4-5H,2H3,(H,8,10).
What are the key properties of 4-but-3-yn-2-yl-1H-1,2,4-triazol-5-one?
4-but-3-yn-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 137.14 g/mol, XLogP of -0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-yn-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).