4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5-one

C7H9N3O — CID 107410925

IUPAC4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5-one
SMILESC#CC(C)(C)n1cn[nH]c1=O
InChIInChI=1S/C7H9N3O/c1-4-7(2,3)10-5-8-9-6(10)11/h1,5H,2-3H3,(H,9,11)
InChIKeyFARFLHAVAZNPJS-UHFFFAOYSA-N
MW151.17 g/mol
LogP-0.06
Rot. Bonds1

About 4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5-one

4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 107410925) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is 4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID107410925
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5-one
SMILESC#CC(C)(C)n1cn[nH]c1=O
InChIInChI=1S/C7H9N3O/c1-4-7(2,3)10-5-8-9-6(10)11/h1,5H,2-3H3,(H,9,11)
InChIKeyFARFLHAVAZNPJS-UHFFFAOYSA-N
XLogP-0.06
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5-one (CID 107410925) is 4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5-one is C#CC(C)(C)n1cn[nH]c1=O.
What is the InChIKey of 4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is FARFLHAVAZNPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c1-4-7(2,3)10-5-8-9-6(10)11/h1,5H,2-3H3,(H,9,11).
What are the key properties of 4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5-one?
4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 151.17 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).