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

C17H15ClF3N3O5 — CID 155250553

IUPAC(2,2,2-trifluoroacetyl) 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1[nH]nnc1Oc1ccc(Cl)c(OCC2CCCC2)c1
InChIInChI=1S/C17H15ClF3N3O5/c18-11-6-5-10(7-12(11)27-8-9-3-1-2-4-9)28-14-13(22-24-23-14)15(25)29-16(26)17(19,20)21/h5-7,9H,1-4,8H2,(H,22,23,24)
InChIKeyDIHGDCMTBCGWSM-UHFFFAOYSA-N
MW433.77 g/mol
LogP4.07
Rot. Bonds6

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

(2,2,2-trifluoroacetyl) 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylate (PubChem CID 155250553) has the molecular formula C17H15ClF3N3O5 and a molecular weight of 433.77 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylate
PubChem CID155250553
Molecular FormulaC17H15ClF3N3O5
Molecular Weight433.77 g/mol
Exact Mass433.07
IUPAC Name(2,2,2-trifluoroacetyl) 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1[nH]nnc1Oc1ccc(Cl)c(OCC2CCCC2)c1
InChIInChI=1S/C17H15ClF3N3O5/c18-11-6-5-10(7-12(11)27-8-9-3-1-2-4-9)28-14-13(22-24-23-14)15(25)29-16(26)17(19,20)21/h5-7,9H,1-4,8H2,(H,22,23,24)
InChIKeyDIHGDCMTBCGWSM-UHFFFAOYSA-N
XLogP4.07
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.77
LogP ≤ 54.07
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-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylate (CID 155250553) is (2,2,2-trifluoroacetyl) 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylate is O=C(OC(=O)C(F)(F)F)c1[nH]nnc1Oc1ccc(Cl)c(OCC2CCCC2)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylate?
The InChIKey is DIHGDCMTBCGWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O5/c18-11-6-5-10(7-12(11)27-8-9-3-1-2-4-9)28-14-13(22-24-23-14)15(25)29-16(26)17(19,20)21/h5-7,9H,1-4,8H2,(H,22,23,24).
What are the key properties of (2,2,2-trifluoroacetyl) 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylate?
(2,2,2-trifluoroacetyl) 4-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylate has a molecular weight of 433.77 g/mol, XLogP of 4.07, 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-[4-chloro-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylate is sourced from PubChem (CID 155250553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).