(2,2,2-trifluoroacetyl) 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate

C15H12F3N3O5 — CID 155250171

IUPAC(2,2,2-trifluoroacetyl) 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1[nH]nnc1Oc1cccc(OCC2CC2)c1
InChIInChI=1S/C15H12F3N3O5/c16-15(17,18)14(23)26-13(22)11-12(20-21-19-11)25-10-3-1-2-9(6-10)24-7-8-4-5-8/h1-3,6,8H,4-5,7H2,(H,19,20,21)
InChIKeyLQTFNFJKQGFQAW-UHFFFAOYSA-N
MW371.27 g/mol
LogP2.63
Rot. Bonds6

About (2,2,2-trifluoroacetyl) 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate

(2,2,2-trifluoroacetyl) 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate (PubChem CID 155250171) has the molecular formula C15H12F3N3O5 and a molecular weight of 371.27 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate
PubChem CID155250171
Molecular FormulaC15H12F3N3O5
Molecular Weight371.27 g/mol
Exact Mass371.07
IUPAC Name(2,2,2-trifluoroacetyl) 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1[nH]nnc1Oc1cccc(OCC2CC2)c1
InChIInChI=1S/C15H12F3N3O5/c16-15(17,18)14(23)26-13(22)11-12(20-21-19-11)25-10-3-1-2-9(6-10)24-7-8-4-5-8/h1-3,6,8H,4-5,7H2,(H,19,20,21)
InChIKeyLQTFNFJKQGFQAW-UHFFFAOYSA-N
XLogP2.63
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate (CID 155250171) is (2,2,2-trifluoroacetyl) 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate is O=C(OC(=O)C(F)(F)F)c1[nH]nnc1Oc1cccc(OCC2CC2)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate?
The InChIKey is LQTFNFJKQGFQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O5/c16-15(17,18)14(23)26-13(22)11-12(20-21-19-11)25-10-3-1-2-9(6-10)24-7-8-4-5-8/h1-3,6,8H,4-5,7H2,(H,19,20,21).
What are the key properties of (2,2,2-trifluoroacetyl) 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate?
(2,2,2-trifluoroacetyl) 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate has a molecular weight of 371.27 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-[3-(cyclopropylmethoxy)phenoxy]-1H-triazole-5-carboxylate is sourced from PubChem (CID 155250171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).