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

C10H15N3O — CID 118967289

IUPAC4-(2,5-dimethylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)C#CC(C)(C)n1cn[nH]c1=O
InChIInChI=1S/C10H15N3O/c1-8(2)5-6-10(3,4)13-7-11-12-9(13)14/h7-8H,1-4H3,(H,12,14)
InChIKeyQGYBPNWKGJGYLG-UHFFFAOYSA-N
MW193.25 g/mol
LogP0.97
Rot. Bonds1

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

4-(2,5-dimethylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 118967289) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 4-(2,5-dimethylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2,5-dimethylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID118967289
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name4-(2,5-dimethylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)C#CC(C)(C)n1cn[nH]c1=O
InChIInChI=1S/C10H15N3O/c1-8(2)5-6-10(3,4)13-7-11-12-9(13)14/h7-8H,1-4H3,(H,12,14)
InChIKeyQGYBPNWKGJGYLG-UHFFFAOYSA-N
XLogP0.97
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.97
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-(2,5-dimethylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2,5-dimethylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one (CID 118967289) is 4-(2,5-dimethylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2,5-dimethylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2,5-dimethylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one is CC(C)C#CC(C)(C)n1cn[nH]c1=O.
What is the InChIKey of 4-(2,5-dimethylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is QGYBPNWKGJGYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O/c1-8(2)5-6-10(3,4)13-7-11-12-9(13)14/h7-8H,1-4H3,(H,12,14).
What are the key properties of 4-(2,5-dimethylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one?
4-(2,5-dimethylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 193.25 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 118967289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).