2-but-2-ynyl-5-cyclobutyl-4-methyl-1,2,4-triazol-3-one

C11H15N3O — CID 126953778

IUPAC2-but-2-ynyl-5-cyclobutyl-4-methyl-1,2,4-triazol-3-one
SMILESCC#CCn1nc(C2CCC2)n(C)c1=O
InChIInChI=1S/C11H15N3O/c1-3-4-8-14-11(15)13(2)10(12-14)9-6-5-7-9/h9H,5-8H2,1-2H3
InChIKeyDTZOZQMHJYIUCG-UHFFFAOYSA-N
MW205.26 g/mol
LogP0.87
Rot. Bonds2

About 2-but-2-ynyl-5-cyclobutyl-4-methyl-1,2,4-triazol-3-one

2-but-2-ynyl-5-cyclobutyl-4-methyl-1,2,4-triazol-3-one (PubChem CID 126953778) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-but-2-ynyl-5-cyclobutyl-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-but-2-ynyl-5-cyclobutyl-4-methyl-1,2,4-triazol-3-one
PubChem CID126953778
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name2-but-2-ynyl-5-cyclobutyl-4-methyl-1,2,4-triazol-3-one
SMILESCC#CCn1nc(C2CCC2)n(C)c1=O
InChIInChI=1S/C11H15N3O/c1-3-4-8-14-11(15)13(2)10(12-14)9-6-5-7-9/h9H,5-8H2,1-2H3
InChIKeyDTZOZQMHJYIUCG-UHFFFAOYSA-N
XLogP0.87
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclobutyl-1-methyl-4-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953782
1-(cyclobutylmethyl)-3-(fluoromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953637
1-(cyclobutylmethyl)-4-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953823
2-Ethyl-4-methyl-5-propan-2-yl-1,2,4-triazol-3-one
CID 132131482
5-Butan-2-yl-2,4-dimethyl-1,2,4-triazol-3-one
CID 147265829
2,4-Dimethyl-5-(2-methylpropyl)-1,2,4-triazol-3-one
CID 149030676
2-(Cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one
CID 115774400
1-(cyclobutylmethyl)-3,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953684
1-(but-2-yn-1-yl)-3-cyclopropyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953732
1-(cyclobutylmethyl)-3-cyclopropyl-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953733
3-cyclobutyl-1-methyl-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953768
3-cyclobutyl-4-(cyclopropylmethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953772

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-5-cyclobutyl-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-but-2-ynyl-5-cyclobutyl-4-methyl-1,2,4-triazol-3-one (CID 126953778) is 2-but-2-ynyl-5-cyclobutyl-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-but-2-ynyl-5-cyclobutyl-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-but-2-ynyl-5-cyclobutyl-4-methyl-1,2,4-triazol-3-one is CC#CCn1nc(C2CCC2)n(C)c1=O.
What is the InChIKey of 2-but-2-ynyl-5-cyclobutyl-4-methyl-1,2,4-triazol-3-one?
The InChIKey is DTZOZQMHJYIUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-3-4-8-14-11(15)13(2)10(12-14)9-6-5-7-9/h9H,5-8H2,1-2H3.
What are the key properties of 2-but-2-ynyl-5-cyclobutyl-4-methyl-1,2,4-triazol-3-one?
2-but-2-ynyl-5-cyclobutyl-4-methyl-1,2,4-triazol-3-one has a molecular weight of 205.26 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-5-cyclobutyl-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).