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

C8H14FN3O — CID 154993212

IUPAC4-ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCCn1c(CF)nn(C(C)C)c1=O
InChIInChI=1S/C8H14FN3O/c1-4-11-7(5-9)10-12(6(2)3)8(11)13/h6H,4-5H2,1-3H3
InChIKeyJZTOOMAEZDAPFG-UHFFFAOYSA-N
MW187.22 g/mol
LogP1.12
Rot. Bonds3

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

4-ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 154993212) has the molecular formula C8H14FN3O and a molecular weight of 187.22 g/mol. Its IUPAC name is 4-ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one
PubChem CID154993212
Molecular FormulaC8H14FN3O
Molecular Weight187.22 g/mol
Exact Mass187.11
IUPAC Name4-ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCCn1c(CF)nn(C(C)C)c1=O
InChIInChI=1S/C8H14FN3O/c1-4-11-7(5-9)10-12(6(2)3)8(11)13/h6H,4-5H2,1-3H3
InChIKeyJZTOOMAEZDAPFG-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-Diethyl-2-propyl-1,2,4-triazol-3-one
CID 154699959
2-Methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 20798644
5-(Difluoromethyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one
CID 22091026
5-(Fluoromethyl)-2-propan-2-yl-4-propyl-1,2,4-triazol-3-one
CID 154642226
3-(fluoromethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 157020661
2-Tert-butyl-4-ethyl-5-(fluoromethyl)-1,2,4-triazol-3-one
CID 164708132
2-Tert-butyl-5-(fluoromethyl)-4-propyl-1,2,4-triazol-3-one
CID 164708138
4-(2,2-Difluoroethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
CID 167053589
4-(Difluoromethyl)-5-methyl-2-propan-2-yl-1,2,4-triazol-3-one
CID 172145503
2-[(2S)-2-fluoropropyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 173102465
2-(2,2-Difluoroethyl)-4,5-di(propan-2-yl)-1,2,4-triazol-3-one
CID 176773895
4,5-Di(propan-2-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
CID 176773930

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one (CID 154993212) is 4-ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one is CCn1c(CF)nn(C(C)C)c1=O.
What is the InChIKey of 4-ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is JZTOOMAEZDAPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FN3O/c1-4-11-7(5-9)10-12(6(2)3)8(11)13/h6H,4-5H2,1-3H3.
What are the key properties of 4-ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one?
4-ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 187.22 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(fluoromethyl)-2-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 154993212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).