4-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]phenyl]-1,2,4-triazolidine-3,5-dione

C14H12F3N5O3 — CID 167952705

IUPAC4-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]phenyl]-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1-c1ccc(OCc2nccn2CC(F)(F)F)cc1
InChIInChI=1S/C14H12F3N5O3/c15-14(16,17)8-21-6-5-18-11(21)7-25-10-3-1-9(2-4-10)22-12(23)19-20-13(22)24/h1-6H,7-8H2,(H,19,23)(H,20,24)
InChIKeyMCCIFQSFBALWRC-UHFFFAOYSA-N
MW355.28 g/mol
LogP1.19
Rot. Bonds5

About 4-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]phenyl]-1,2,4-triazolidine-3,5-dione

4-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]phenyl]-1,2,4-triazolidine-3,5-dione (PubChem CID 167952705) has the molecular formula C14H12F3N5O3 and a molecular weight of 355.28 g/mol. Its IUPAC name is 4-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]phenyl]-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]phenyl]-1,2,4-triazolidine-3,5-dione
PubChem CID167952705
Molecular FormulaC14H12F3N5O3
Molecular Weight355.28 g/mol
Exact Mass355.09
IUPAC Name4-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]phenyl]-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1-c1ccc(OCc2nccn2CC(F)(F)F)cc1
InChIInChI=1S/C14H12F3N5O3/c15-14(16,17)8-21-6-5-18-11(21)7-25-10-3-1-9(2-4-10)22-12(23)19-20-13(22)24/h1-6H,7-8H2,(H,19,23)(H,20,24)
InChIKeyMCCIFQSFBALWRC-UHFFFAOYSA-N
XLogP1.19
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]phenyl]-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]phenyl]-1,2,4-triazolidine-3,5-dione (CID 167952705) is 4-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]phenyl]-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]phenyl]-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]phenyl]-1,2,4-triazolidine-3,5-dione is O=c1[nH][nH]c(=O)n1-c1ccc(OCc2nccn2CC(F)(F)F)cc1.
What is the InChIKey of 4-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]phenyl]-1,2,4-triazolidine-3,5-dione?
The InChIKey is MCCIFQSFBALWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O3/c15-14(16,17)8-21-6-5-18-11(21)7-25-10-3-1-9(2-4-10)22-12(23)19-20-13(22)24/h1-6H,7-8H2,(H,19,23)(H,20,24).
What are the key properties of 4-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]phenyl]-1,2,4-triazolidine-3,5-dione?
4-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]phenyl]-1,2,4-triazolidine-3,5-dione has a molecular weight of 355.28 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methoxy]phenyl]-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 167952705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).