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

C8H11N3O — CID 107410927

IUPAC4-hex-5-yn-3-yl-1H-1,2,4-triazol-5-one
SMILESC#CCC(CC)n1cn[nH]c1=O
InChIInChI=1S/C8H11N3O/c1-3-5-7(4-2)11-6-9-10-8(11)12/h1,6-7H,4-5H2,2H3,(H,10,12)
InChIKeyLYIPFZZJNTYWDC-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.55
Rot. Bonds3

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

4-hex-5-yn-3-yl-1H-1,2,4-triazol-5-one (PubChem CID 107410927) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 4-hex-5-yn-3-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-hex-5-yn-3-yl-1H-1,2,4-triazol-5-one
PubChem CID107410927
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name4-hex-5-yn-3-yl-1H-1,2,4-triazol-5-one
SMILESC#CCC(CC)n1cn[nH]c1=O
InChIInChI=1S/C8H11N3O/c1-3-5-7(4-2)11-6-9-10-8(11)12/h1,6-7H,4-5H2,2H3,(H,10,12)
InChIKeyLYIPFZZJNTYWDC-UHFFFAOYSA-N
XLogP0.55
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-hex-5-yn-3-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-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-hex-1-yn-3-yl-1H-1,2,4-triazol-5-one
CID 106226592
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

Frequently Asked Questions

What is the IUPAC name of 4-hex-5-yn-3-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-hex-5-yn-3-yl-1H-1,2,4-triazol-5-one (CID 107410927) is 4-hex-5-yn-3-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-hex-5-yn-3-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-hex-5-yn-3-yl-1H-1,2,4-triazol-5-one is C#CCC(CC)n1cn[nH]c1=O.
What is the InChIKey of 4-hex-5-yn-3-yl-1H-1,2,4-triazol-5-one?
The InChIKey is LYIPFZZJNTYWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-3-5-7(4-2)11-6-9-10-8(11)12/h1,6-7H,4-5H2,2H3,(H,10,12).
What are the key properties of 4-hex-5-yn-3-yl-1H-1,2,4-triazol-5-one?
4-hex-5-yn-3-yl-1H-1,2,4-triazol-5-one has a molecular weight of 165.20 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-5-yn-3-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).