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

C8H11N3O — CID 118971681

IUPAC4-(2-methylpent-3-yn-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC#CC(C)(C)n1cn[nH]c1=O
InChIInChI=1S/C8H11N3O/c1-4-5-8(2,3)11-6-9-10-7(11)12/h6H,1-3H3,(H,10,12)
InChIKeyLVAAOKQLNSYLQR-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.33
Rot. Bonds1

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

4-(2-methylpent-3-yn-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 118971681) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 4-(2-methylpent-3-yn-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-methylpent-3-yn-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID118971681
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name4-(2-methylpent-3-yn-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC#CC(C)(C)n1cn[nH]c1=O
InChIInChI=1S/C8H11N3O/c1-4-5-8(2,3)11-6-9-10-7(11)12/h6H,1-3H3,(H,10,12)
InChIKeyLVAAOKQLNSYLQR-UHFFFAOYSA-N
XLogP0.33
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.33
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-methylpent-3-yn-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-methylpent-3-yn-2-yl)-1H-1,2,4-triazol-5-one (CID 118971681) is 4-(2-methylpent-3-yn-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-methylpent-3-yn-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-methylpent-3-yn-2-yl)-1H-1,2,4-triazol-5-one is CC#CC(C)(C)n1cn[nH]c1=O.
What is the InChIKey of 4-(2-methylpent-3-yn-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is LVAAOKQLNSYLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-4-5-8(2,3)11-6-9-10-7(11)12/h6H,1-3H3,(H,10,12).
What are the key properties of 4-(2-methylpent-3-yn-2-yl)-1H-1,2,4-triazol-5-one?
4-(2-methylpent-3-yn-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 165.20 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpent-3-yn-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 118971681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).