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

C25H28F3N5O3 — CID 22122375

IUPACtert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-n3cnn(Cc4ccc(C(F)(F)F)cc4)c3=O)cc2)CC1
InChIInChI=1S/C25H28F3N5O3/c1-24(2,3)36-23(35)31-14-12-30(13-15-31)20-8-10-21(11-9-20)32-17-29-33(22(32)34)16-18-4-6-19(7-5-18)25(26,27)28/h4-11,17H,12-16H2,1-3H3
InChIKeyCZYACJYKWQNCLI-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.16
Rot. Bonds4

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

tert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate (PubChem CID 22122375) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate
PubChem CID22122375
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Nametert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-n3cnn(Cc4ccc(C(F)(F)F)cc4)c3=O)cc2)CC1
InChIInChI=1S/C25H28F3N5O3/c1-24(2,3)36-23(35)31-14-12-30(13-15-31)20-8-10-21(11-9-20)32-17-29-33(22(32)34)16-18-4-6-19(7-5-18)25(26,27)28/h4-11,17H,12-16H2,1-3H3
InChIKeyCZYACJYKWQNCLI-UHFFFAOYSA-N
XLogP4.16
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.16
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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Related Compounds

2-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134789089
2-(2,4-difluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134793755
7-[(4-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134794122
2-[(2,4-Difluorophenyl)methyl]-4-(4-piperazin-1-ylphenyl)-1,2,4-triazol-3-one
CID 17894737
4-(3-Fluoro-4-piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
CID 22122356
4-(4-Piperazin-1-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
CID 54392899
Tert-butyl 4-[4-[5-oxo-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate
CID 54437913
4-(4-Methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
CID 54513284
Ethyl 4-[4-[1-[1-(4-fluorophenyl)ethyl]-5-oxo-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate
CID 57592716
2-[1-(4-Fluorophenyl)ethyl]-4-(4-piperazin-1-ylphenyl)-1,2,4-triazol-3-one
CID 57592958
4-[4-(4-Benzylpiperazin-1-yl)phenyl]-2-[1-(2-fluorophenyl)ethyl]-1,2,4-triazol-3-one
CID 57593047
2-[1-(2-Fluorophenyl)ethyl]-4-(4-piperazin-1-ylphenyl)-1,2,4-triazol-3-one
CID 57593066

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate (CID 22122375) is tert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-n3cnn(Cc4ccc(C(F)(F)F)cc4)c3=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is CZYACJYKWQNCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c1-24(2,3)36-23(35)31-14-12-30(13-15-31)20-8-10-21(11-9-20)32-17-29-33(22(32)34)16-18-4-6-19(7-5-18)25(26,27)28/h4-11,17H,12-16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 503.53 g/mol, XLogP of 4.16, 4 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-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-4-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 22122375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).