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

C9H13N3O — CID 145080946

IUPAC4-(2-methylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one
SMILESCCC#CC(C)(C)n1cn[nH]c1=O
InChIInChI=1S/C9H13N3O/c1-4-5-6-9(2,3)12-7-10-11-8(12)13/h7H,4H2,1-3H3,(H,11,13)
InChIKeyGIBBNSINJRWEMB-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.72
Rot. Bonds1

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

4-(2-methylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 145080946) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-(2-methylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-methylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID145080946
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name4-(2-methylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one
SMILESCCC#CC(C)(C)n1cn[nH]c1=O
InChIInChI=1S/C9H13N3O/c1-4-5-6-9(2,3)12-7-10-11-8(12)13/h7H,4H2,1-3H3,(H,11,13)
InChIKeyGIBBNSINJRWEMB-UHFFFAOYSA-N
XLogP0.72
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-methylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

4-tert-butyl-1H-1,2,4-triazol-5-one
CID 58523568
4-(2-methylbut-3-yn-2-yl)-1H-1,2,4-triazol-5(4H)-one
CID 107410925
4-(2,5-dimethylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one
CID 118967289
4-(2-methylpent-3-yn-2-yl)-1H-1,2,4-triazol-5-one
CID 118971681
4-(2,3-dimethylbutan-2-yl)-1H-1,2,4-triazol-5-one
CID 134186188
4-pent-1-yn-3-yl-1H-1,2,4-triazol-5-one
CID 106226503
4-hex-5-yn-3-yl-1H-1,2,4-triazol-5-one
CID 107410927
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
4-but-3-yn-2-yl-1H-1,2,4-triazol-5-one
CID 107410930
4-(1-methylcyclopropyl)-1H-1,2,4-triazol-5-one
CID 171087722

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-methylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one (CID 145080946) is 4-(2-methylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-methylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-methylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one is CCC#CC(C)(C)n1cn[nH]c1=O.
What is the InChIKey of 4-(2-methylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is GIBBNSINJRWEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-4-5-6-9(2,3)12-7-10-11-8(12)13/h7H,4H2,1-3H3,(H,11,13).
What are the key properties of 4-(2-methylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one?
4-(2-methylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 179.22 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylhex-3-yn-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 145080946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).