2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C6H8F3N3O — CID 20731851

IUPAC2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C6H8F3N3O/c1-3-12-5(13)11(2)4(10-12)6(7,8)9/h3H2,1-2H3
InChIKeyBYYQKXKBLLDHCI-UHFFFAOYSA-N
MW195.14 g/mol
LogP0.62
Rot. Bonds1

About 2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 20731851) has the molecular formula C6H8F3N3O and a molecular weight of 195.14 g/mol. Its IUPAC name is 2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID20731851
Molecular FormulaC6H8F3N3O
Molecular Weight195.14 g/mol
Exact Mass195.06
IUPAC Name2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C6H8F3N3O/c1-3-12-5(13)11(2)4(10-12)6(7,8)9/h3H2,1-2H3
InChIKeyBYYQKXKBLLDHCI-UHFFFAOYSA-N
XLogP0.62
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 20731851) is 2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is CCn1nc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of 2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is BYYQKXKBLLDHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O/c1-3-12-5(13)11(2)4(10-12)6(7,8)9/h3H2,1-2H3.
What are the key properties of 2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 195.14 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 20731851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).