4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-one

C8H12F3N3O2 — CID 115774430

IUPAC4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-one
SMILESCn1cnn(CCCOCC(F)(F)F)c1=O
InChIInChI=1S/C8H12F3N3O2/c1-13-6-12-14(7(13)15)3-2-4-16-5-8(9,10)11/h6H,2-5H2,1H3
InChIKeyXHQZNAUTLOSFQF-UHFFFAOYSA-N
MW239.20 g/mol
LogP0.55
Rot. Bonds5

About 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-one

4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-one (PubChem CID 115774430) has the molecular formula C8H12F3N3O2 and a molecular weight of 239.20 g/mol. Its IUPAC name is 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-one
PubChem CID115774430
Molecular FormulaC8H12F3N3O2
Molecular Weight239.20 g/mol
Exact Mass239.09
IUPAC Name4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-one
SMILESCn1cnn(CCCOCC(F)(F)F)c1=O
InChIInChI=1S/C8H12F3N3O2/c1-13-6-12-14(7(13)15)3-2-4-16-5-8(9,10)11/h6H,2-5H2,1H3
InChIKeyXHQZNAUTLOSFQF-UHFFFAOYSA-N
XLogP0.55
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-one (CID 115774430) is 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-one is Cn1cnn(CCCOCC(F)(F)F)c1=O.
What is the InChIKey of 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-one?
The InChIKey is XHQZNAUTLOSFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2/c1-13-6-12-14(7(13)15)3-2-4-16-5-8(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-one?
4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-one has a molecular weight of 239.20 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 115774430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).