methyl 2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxylate

C7H8F3N3O3 — CID 157030533

IUPACmethyl 2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncnn1CCOC(F)(F)F
InChIInChI=1S/C7H8F3N3O3/c1-15-6(14)5-11-4-12-13(5)2-3-16-7(8,9)10/h4H,2-3H2,1H3
InChIKeyMYDNFDJVBPEFAO-UHFFFAOYSA-N
MW239.15 g/mol
LogP0.60
Rot. Bonds4

About methyl 2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxylate

methyl 2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxylate (PubChem CID 157030533) has the molecular formula C7H8F3N3O3 and a molecular weight of 239.15 g/mol. Its IUPAC name is methyl 2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxylate
PubChem CID157030533
Molecular FormulaC7H8F3N3O3
Molecular Weight239.15 g/mol
Exact Mass239.05
IUPAC Namemethyl 2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncnn1CCOC(F)(F)F
InChIInChI=1S/C7H8F3N3O3/c1-15-6(14)5-11-4-12-13(5)2-3-16-7(8,9)10/h4H,2-3H2,1H3
InChIKeyMYDNFDJVBPEFAO-UHFFFAOYSA-N
XLogP0.60
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxylate (CID 157030533) is methyl 2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncnn1CCOC(F)(F)F.
What is the InChIKey of methyl 2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is MYDNFDJVBPEFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O3/c1-15-6(14)5-11-4-12-13(5)2-3-16-7(8,9)10/h4H,2-3H2,1H3.
What are the key properties of methyl 2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxylate?
methyl 2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 239.15 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 157030533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).