benzyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate

C12H10F3N3O2 — CID 121485707

IUPACbenzyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
SMILESO=C(Cn1cnc(C(F)(F)F)n1)OCc1ccccc1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)11-16-8-18(17-11)6-10(19)20-7-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyNGUITJVPTANRNK-UHFFFAOYSA-N
MW285.22 g/mol
LogP2.04
Rot. Bonds4

About benzyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate

benzyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate (PubChem CID 121485707) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.22 g/mol. Its IUPAC name is benzyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
PubChem CID121485707
Molecular FormulaC12H10F3N3O2
Molecular Weight285.22 g/mol
Exact Mass285.07
IUPAC Namebenzyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
SMILESO=C(Cn1cnc(C(F)(F)F)n1)OCc1ccccc1
InChIInChI=1S/C12H10F3N3O2/c13-12(14,15)11-16-8-18(17-11)6-10(19)20-7-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyNGUITJVPTANRNK-UHFFFAOYSA-N
XLogP2.04
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate?
The IUPAC name of benzyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate (CID 121485707) is benzyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate is O=C(Cn1cnc(C(F)(F)F)n1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate?
The InChIKey is NGUITJVPTANRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c13-12(14,15)11-16-8-18(17-11)6-10(19)20-7-9-4-2-1-3-5-9/h1-5,8H,6-7H2.
What are the key properties of benzyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate?
benzyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate has a molecular weight of 285.22 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 121485707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).