4-(2-fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one

C8H14FN3O — CID 127000247

IUPAC4-(2-fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCc1nn(C(C)C)c(=O)n1CCF
InChIInChI=1S/C8H14FN3O/c1-6(2)12-8(13)11(5-4-9)7(3)10-12/h6H,4-5H2,1-3H3
InChIKeyLTGBZAPRRXLVCG-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.90
Rot. Bonds3

About 4-(2-fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one

4-(2-fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 127000247) has the molecular formula C8H14FN3O and a molecular weight of 187.22 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(2-fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
PubChem CID127000247
Molecular FormulaC8H14FN3O
Molecular Weight187.22 g/mol
Exact Mass187.11
IUPAC Name4-(2-fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCc1nn(C(C)C)c(=O)n1CCF
InChIInChI=1S/C8H14FN3O/c1-6(2)12-8(13)11(5-4-9)7(3)10-12/h6H,4-5H2,1-3H3
InChIKeyLTGBZAPRRXLVCG-UHFFFAOYSA-N
XLogP0.90
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-(2-fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one (CID 127000247) is 4-(2-fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(2-fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(2-fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one is Cc1nn(C(C)C)c(=O)n1CCF.
What is the InChIKey of 4-(2-fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is LTGBZAPRRXLVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FN3O/c1-6(2)12-8(13)11(5-4-9)7(3)10-12/h6H,4-5H2,1-3H3.
What are the key properties of 4-(2-fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one?
4-(2-fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 187.22 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 127000247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).