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

C7H9N3O — CID 106226503

IUPAC4-pent-1-yn-3-yl-1H-1,2,4-triazol-5-one
SMILESC#CC(CC)n1cn[nH]c1=O
InChIInChI=1S/C7H9N3O/c1-3-6(4-2)10-5-8-9-7(10)11/h1,5-6H,4H2,2H3,(H,9,11)
InChIKeyGTDOHPRFZUNPOA-UHFFFAOYSA-N
MW151.17 g/mol
LogP0.16
Rot. Bonds2

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

4-pent-1-yn-3-yl-1H-1,2,4-triazol-5-one (PubChem CID 106226503) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is 4-pent-1-yn-3-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-pent-1-yn-3-yl-1H-1,2,4-triazol-5-one
PubChem CID106226503
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name4-pent-1-yn-3-yl-1H-1,2,4-triazol-5-one
SMILESC#CC(CC)n1cn[nH]c1=O
InChIInChI=1S/C7H9N3O/c1-3-6(4-2)10-5-8-9-7(10)11/h1,5-6H,4H2,2H3,(H,9,11)
InChIKeyGTDOHPRFZUNPOA-UHFFFAOYSA-N
XLogP0.16
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Isopropyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 23570752
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-(2-methylpent-3-yn-2-yl)-1H-1,2,4-triazol-5-one
CID 118971681
3-amino-4-butan-2-yl-1H-1,2,4-triazol-5-one
CID 135276931
4-butyl-1H-1,2,4-triazol-5-one
CID 139771229
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-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

Frequently Asked Questions

What is the IUPAC name of 4-pent-1-yn-3-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-pent-1-yn-3-yl-1H-1,2,4-triazol-5-one (CID 106226503) is 4-pent-1-yn-3-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-pent-1-yn-3-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-pent-1-yn-3-yl-1H-1,2,4-triazol-5-one is C#CC(CC)n1cn[nH]c1=O.
What is the InChIKey of 4-pent-1-yn-3-yl-1H-1,2,4-triazol-5-one?
The InChIKey is GTDOHPRFZUNPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c1-3-6(4-2)10-5-8-9-7(10)11/h1,5-6H,4H2,2H3,(H,9,11).
What are the key properties of 4-pent-1-yn-3-yl-1H-1,2,4-triazol-5-one?
4-pent-1-yn-3-yl-1H-1,2,4-triazol-5-one has a molecular weight of 151.17 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-1-yn-3-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106226503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).