4-ethyl-3-(fluoromethyl)-1H-1,2,4-triazol-5-one

C5H8FN3O — CID 154642087

IUPAC4-ethyl-3-(fluoromethyl)-1H-1,2,4-triazol-5-one
SMILESCCn1c(CF)n[nH]c1=O
InChIInChI=1S/C5H8FN3O/c1-2-9-4(3-6)7-8-5(9)10/h2-3H2,1H3,(H,8,10)
InChIKeyVBGFVVBJDQXAIA-UHFFFAOYSA-N
MW145.14 g/mol
LogP0.06
Rot. Bonds2

About 4-ethyl-3-(fluoromethyl)-1H-1,2,4-triazol-5-one

4-ethyl-3-(fluoromethyl)-1H-1,2,4-triazol-5-one (PubChem CID 154642087) has the molecular formula C5H8FN3O and a molecular weight of 145.14 g/mol. Its IUPAC name is 4-ethyl-3-(fluoromethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-(fluoromethyl)-1H-1,2,4-triazol-5-one
PubChem CID154642087
Molecular FormulaC5H8FN3O
Molecular Weight145.14 g/mol
Exact Mass145.07
IUPAC Name4-ethyl-3-(fluoromethyl)-1H-1,2,4-triazol-5-one
SMILESCCn1c(CF)n[nH]c1=O
InChIInChI=1S/C5H8FN3O/c1-2-9-4(3-6)7-8-5(9)10/h2-3H2,1H3,(H,8,10)
InChIKeyVBGFVVBJDQXAIA-UHFFFAOYSA-N
XLogP0.06
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.14
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 18315070
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4,5-dimethyl-
CID 143196
4,5-diethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 104346
4-ethyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 12235074
4-ethyl-5-trifluoromethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 11084494
5-(Difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 22091026
4-(2,2-difluoroethyl)-3-ethyl-1H-1,2,4-triazol-5-one
CID 54017787
4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 89205969
4-cyclopropyl-3-(fluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 117848254
3-(difluoromethyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 141034589
4-(1-fluoroethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 142597330
3-(fluoromethyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 154642103

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(fluoromethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-(fluoromethyl)-1H-1,2,4-triazol-5-one (CID 154642087) is 4-ethyl-3-(fluoromethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-(fluoromethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-(fluoromethyl)-1H-1,2,4-triazol-5-one is CCn1c(CF)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-(fluoromethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is VBGFVVBJDQXAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FN3O/c1-2-9-4(3-6)7-8-5(9)10/h2-3H2,1H3,(H,8,10).
What are the key properties of 4-ethyl-3-(fluoromethyl)-1H-1,2,4-triazol-5-one?
4-ethyl-3-(fluoromethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 145.14 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(fluoromethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 154642087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).