4-cyclopropyl-2-ethyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one

C9H12F3N3O2 — CID 20731865

IUPAC4-cyclopropyl-2-ethyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one
SMILESCCn1nc(OCC(F)(F)F)n(C2CC2)c1=O
InChIInChI=1S/C9H12F3N3O2/c1-2-14-8(16)15(6-3-4-6)7(13-14)17-5-9(10,11)12/h6H,2-5H2,1H3
InChIKeyVQNQWRVCPFSBDS-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.34
Rot. Bonds4

About 4-cyclopropyl-2-ethyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one

4-cyclopropyl-2-ethyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one (PubChem CID 20731865) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 4-cyclopropyl-2-ethyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-ethyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one
PubChem CID20731865
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name4-cyclopropyl-2-ethyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one
SMILESCCn1nc(OCC(F)(F)F)n(C2CC2)c1=O
InChIInChI=1S/C9H12F3N3O2/c1-2-14-8(16)15(6-3-4-6)7(13-14)17-5-9(10,11)12/h6H,2-5H2,1H3
InChIKeyVQNQWRVCPFSBDS-UHFFFAOYSA-N
XLogP1.34
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-cyclopropyl-2-ethyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-ethyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-ethyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one (CID 20731865) is 4-cyclopropyl-2-ethyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-ethyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-ethyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one is CCn1nc(OCC(F)(F)F)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-ethyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one?
The InChIKey is VQNQWRVCPFSBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-2-14-8(16)15(6-3-4-6)7(13-14)17-5-9(10,11)12/h6H,2-5H2,1H3.
What are the key properties of 4-cyclopropyl-2-ethyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one?
4-cyclopropyl-2-ethyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one has a molecular weight of 251.21 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-ethyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one is sourced from PubChem (CID 20731865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).