tert-butyl 4-[4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate

C19H24F3N5O3 — CID 54437913

IUPACtert-butyl 4-[4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-n3cnn(CC(F)(F)F)c3=O)cc2)CC1
InChIInChI=1S/C19H24F3N5O3/c1-18(2,3)30-17(29)25-10-8-24(9-11-25)14-4-6-15(7-5-14)26-13-23-27(16(26)28)12-19(20,21)22/h4-7,13H,8-12H2,1-3H3
InChIKeyWMAHHRMPZROGCV-UHFFFAOYSA-N
MW427.43 g/mol
LogP2.65
Rot. Bonds3

About tert-butyl 4-[4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate (PubChem CID 54437913) has the molecular formula C19H24F3N5O3 and a molecular weight of 427.43 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate
PubChem CID54437913
Molecular FormulaC19H24F3N5O3
Molecular Weight427.43 g/mol
Exact Mass427.18
IUPAC Nametert-butyl 4-[4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-n3cnn(CC(F)(F)F)c3=O)cc2)CC1
InChIInChI=1S/C19H24F3N5O3/c1-18(2,3)30-17(29)25-10-8-24(9-11-25)14-4-6-15(7-5-14)26-13-23-27(16(26)28)12-19(20,21)22/h4-7,13H,8-12H2,1-3H3
InChIKeyWMAHHRMPZROGCV-UHFFFAOYSA-N
XLogP2.65
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate (CID 54437913) is tert-butyl 4-[4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-n3cnn(CC(F)(F)F)c3=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is WMAHHRMPZROGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O3/c1-18(2,3)30-17(29)25-10-8-24(9-11-25)14-4-6-15(7-5-14)26-13-23-27(16(26)28)12-19(20,21)22/h4-7,13H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 427.43 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 54437913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).