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

C5H8FN3O — CID 116626793

IUPAC2-(2-fluoroethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CCF)c1=O
InChIInChI=1S/C5H8FN3O/c1-8-4-7-9(3-2-6)5(8)10/h4H,2-3H2,1H3
InChIKeyKGSAWQBKXUHHAL-UHFFFAOYSA-N
MW145.14 g/mol
LogP-0.45
Rot. Bonds2

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

2-(2-fluoroethyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 116626793) has the molecular formula C5H8FN3O and a molecular weight of 145.14 g/mol. Its IUPAC name is 2-(2-fluoroethyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-fluoroethyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID116626793
Molecular FormulaC5H8FN3O
Molecular Weight145.14 g/mol
Exact Mass145.07
IUPAC Name2-(2-fluoroethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CCF)c1=O
InChIInChI=1S/C5H8FN3O/c1-8-4-7-9(3-2-6)5(8)10/h4H,2-3H2,1H3
InChIKeyKGSAWQBKXUHHAL-UHFFFAOYSA-N
XLogP-0.45
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.14
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-fluoroethyl)-4-methyl-1,2,4-triazol-3-one (CID 116626793) is 2-(2-fluoroethyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-fluoroethyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-fluoroethyl)-4-methyl-1,2,4-triazol-3-one is Cn1cnn(CCF)c1=O.
What is the InChIKey of 2-(2-fluoroethyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is KGSAWQBKXUHHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FN3O/c1-8-4-7-9(3-2-6)5(8)10/h4H,2-3H2,1H3.
What are the key properties of 2-(2-fluoroethyl)-4-methyl-1,2,4-triazol-3-one?
2-(2-fluoroethyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 145.14 g/mol, XLogP of -0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 116626793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).