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

C12H11F2N3O2 — CID 121485684

IUPACbenzyl 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetate
SMILESO=C(Cn1cnc(C(F)F)n1)OCc1ccccc1
InChIInChI=1S/C12H11F2N3O2/c13-11(14)12-15-8-17(16-12)6-10(18)19-7-9-4-2-1-3-5-9/h1-5,8,11H,6-7H2
InChIKeyJSEMEPRIZYWGHR-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.96
Rot. Bonds5

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

benzyl 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetate (PubChem CID 121485684) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is benzyl 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetate
PubChem CID121485684
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Namebenzyl 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetate
SMILESO=C(Cn1cnc(C(F)F)n1)OCc1ccccc1
InChIInChI=1S/C12H11F2N3O2/c13-11(14)12-15-8-17(16-12)6-10(18)19-7-9-4-2-1-3-5-9/h1-5,8,11H,6-7H2
InChIKeyJSEMEPRIZYWGHR-UHFFFAOYSA-N
XLogP1.96
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetate?
The IUPAC name of benzyl 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetate (CID 121485684) is benzyl 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetate is O=C(Cn1cnc(C(F)F)n1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetate?
The InChIKey is JSEMEPRIZYWGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c13-11(14)12-15-8-17(16-12)6-10(18)19-7-9-4-2-1-3-5-9/h1-5,8,11H,6-7H2.
What are the key properties of benzyl 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetate?
benzyl 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetate has a molecular weight of 267.24 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(difluoromethyl)-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 121485684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).