4-tert-butyl-2-(cyclopentylmethyl)-5-(fluoromethyl)-1,2,4-triazol-3-one

C13H22FN3O — CID 126953623

IUPAC4-tert-butyl-2-(cyclopentylmethyl)-5-(fluoromethyl)-1,2,4-triazol-3-one
SMILESCC(C)(C)n1c(CF)nn(CC2CCCC2)c1=O
InChIInChI=1S/C13H22FN3O/c1-13(2,3)17-11(8-14)15-16(12(17)18)9-10-6-4-5-7-10/h10H,4-9H2,1-3H3
InChIKeyUAWBFILOORTKIT-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.46
Rot. Bonds3

About 4-tert-butyl-2-(cyclopentylmethyl)-5-(fluoromethyl)-1,2,4-triazol-3-one

4-tert-butyl-2-(cyclopentylmethyl)-5-(fluoromethyl)-1,2,4-triazol-3-one (PubChem CID 126953623) has the molecular formula C13H22FN3O and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-tert-butyl-2-(cyclopentylmethyl)-5-(fluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-tert-butyl-2-(cyclopentylmethyl)-5-(fluoromethyl)-1,2,4-triazol-3-one
PubChem CID126953623
Molecular FormulaC13H22FN3O
Molecular Weight255.34 g/mol
Exact Mass255.17
IUPAC Name4-tert-butyl-2-(cyclopentylmethyl)-5-(fluoromethyl)-1,2,4-triazol-3-one
SMILESCC(C)(C)n1c(CF)nn(CC2CCCC2)c1=O
InChIInChI=1S/C13H22FN3O/c1-13(2,3)17-11(8-14)15-16(12(17)18)9-10-6-4-5-7-10/h10H,4-9H2,1-3H3
InChIKeyUAWBFILOORTKIT-UHFFFAOYSA-N
XLogP2.46
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopentyl-1-methyl-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953787
3-cyclopentyl-1-(2,2-difluoroethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953791
1-(cyclopentylmethyl)-3-(fluoromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953638
4-Butyl-2-tert-butyl-5-(fluoromethyl)-1,2,4-triazol-3-one
CID 164994312
2-Tert-butyl-4-cyclopentyl-5-methyl-1,2,4-triazol-3-one
CID 75522137
1-(cyclopentylmethyl)-3,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953686
3-cyclopentyl-1-methyl-4-(2-methylpropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 126953793
2-Tert-butyl-4-(cyclobutylmethyl)-5-methyl-1,2,4-triazol-3-one
CID 132284277
2-(2-Cyclobutylethyl)-4-ethyl-5-methyl-1,2,4-triazol-3-one
CID 166265705

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(cyclopentylmethyl)-5-(fluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-tert-butyl-2-(cyclopentylmethyl)-5-(fluoromethyl)-1,2,4-triazol-3-one (CID 126953623) is 4-tert-butyl-2-(cyclopentylmethyl)-5-(fluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-tert-butyl-2-(cyclopentylmethyl)-5-(fluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-tert-butyl-2-(cyclopentylmethyl)-5-(fluoromethyl)-1,2,4-triazol-3-one is CC(C)(C)n1c(CF)nn(CC2CCCC2)c1=O.
What is the InChIKey of 4-tert-butyl-2-(cyclopentylmethyl)-5-(fluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is UAWBFILOORTKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O/c1-13(2,3)17-11(8-14)15-16(12(17)18)9-10-6-4-5-7-10/h10H,4-9H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(cyclopentylmethyl)-5-(fluoromethyl)-1,2,4-triazol-3-one?
4-tert-butyl-2-(cyclopentylmethyl)-5-(fluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 255.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(cyclopentylmethyl)-5-(fluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 126953623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).