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

C13H19N3O — CID 126953657

IUPAC2-but-2-ynyl-4-cyclohexyl-5-methyl-1,2,4-triazol-3-one
SMILESCC#CCn1nc(C)n(C2CCCCC2)c1=O
InChIInChI=1S/C13H19N3O/c1-3-4-10-15-13(17)16(11(2)14-15)12-8-6-5-7-9-12/h12H,5-10H2,1-2H3
InChIKeyUFDHWZFULONGAD-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.88
Rot. Bonds2

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

2-but-2-ynyl-4-cyclohexyl-5-methyl-1,2,4-triazol-3-one (PubChem CID 126953657) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-but-2-ynyl-4-cyclohexyl-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-but-2-ynyl-4-cyclohexyl-5-methyl-1,2,4-triazol-3-one
PubChem CID126953657
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-but-2-ynyl-4-cyclohexyl-5-methyl-1,2,4-triazol-3-one
SMILESCC#CCn1nc(C)n(C2CCCCC2)c1=O
InChIInChI=1S/C13H19N3O/c1-3-4-10-15-13(17)16(11(2)14-15)12-8-6-5-7-9-12/h12H,5-10H2,1-2H3
InChIKeyUFDHWZFULONGAD-UHFFFAOYSA-N
XLogP1.88
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-cyclohexyl-1,3-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953658
4-Cyclohexyl-5-ethyl-2-methyl-1,2,4-triazol-3-one
CID 172450434
4-cyclohexyl-3-(fluoromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953625
2-Propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 57927211
2-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 57927247
5-Butyl-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 89041769
2-Tert-butyl-4-cyclopentyl-5-methyl-1,2,4-triazol-3-one
CID 75522137
4-cycloheptyl-1,3-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953653
4-cyclohexyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953654
4-cyclohexyl-3-methyl-1-(2-oxopropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953655

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-4-cyclohexyl-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-but-2-ynyl-4-cyclohexyl-5-methyl-1,2,4-triazol-3-one (CID 126953657) is 2-but-2-ynyl-4-cyclohexyl-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-but-2-ynyl-4-cyclohexyl-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-but-2-ynyl-4-cyclohexyl-5-methyl-1,2,4-triazol-3-one is CC#CCn1nc(C)n(C2CCCCC2)c1=O.
What is the InChIKey of 2-but-2-ynyl-4-cyclohexyl-5-methyl-1,2,4-triazol-3-one?
The InChIKey is UFDHWZFULONGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-3-4-10-15-13(17)16(11(2)14-15)12-8-6-5-7-9-12/h12H,5-10H2,1-2H3.
What are the key properties of 2-but-2-ynyl-4-cyclohexyl-5-methyl-1,2,4-triazol-3-one?
2-but-2-ynyl-4-cyclohexyl-5-methyl-1,2,4-triazol-3-one has a molecular weight of 233.31 g/mol, XLogP of 1.88, 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-4-cyclohexyl-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 126953657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).