tert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate

C20H24F3N5O2S2 — CID 71653426

IUPACtert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(-c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C20H24F3N5O2S2/c1-19(2,3)30-17(29)26-7-9-27(10-8-26)18(31)32-13-15-12-28(25-24-15)16-6-4-5-14(11-16)20(21,22)23/h4-6,11-12H,7-10,13H2,1-3H3
InChIKeyFUPJKFSSVZSWRN-UHFFFAOYSA-N
MW487.57 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate

tert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate (PubChem CID 71653426) has the molecular formula C20H24F3N5O2S2 and a molecular weight of 487.57 g/mol. Its IUPAC name is tert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
PubChem CID71653426
Molecular FormulaC20H24F3N5O2S2
Molecular Weight487.57 g/mol
Exact Mass487.13
IUPAC Nametert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(-c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C20H24F3N5O2S2/c1-19(2,3)30-17(29)26-7-9-27(10-8-26)18(31)32-13-15-12-28(25-24-15)16-6-4-5-14(11-16)20(21,22)23/h4-6,11-12H,7-10,13H2,1-3H3
InChIKeyFUPJKFSSVZSWRN-UHFFFAOYSA-N
XLogP4.36
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 72713540
tert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 72713320
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 73055334
tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111800383
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] pyrrolidine-1-carbodithioate
CID 60599399
tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane
CID 159737493
tert-butyl 4-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 155552313
tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate
CID 142544472
tert-butyl 4-prop-2-ynylsulfanylcarbothioylpiperazine-1-carboxylate
CID 71652823
tert-butyl 4-(aminomethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86277729
[4-(cyclopropylmethylamino)piperidin-1-yl]-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanone
CID 119622470

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate (CID 71653426) is tert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(-c3cccc(C(F)(F)F)c3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
The InChIKey is FUPJKFSSVZSWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2S2/c1-19(2,3)30-17(29)26-7-9-27(10-8-26)18(31)32-13-15-12-28(25-24-15)16-6-4-5-14(11-16)20(21,22)23/h4-6,11-12H,7-10,13H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate has a molecular weight of 487.57 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 71653426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).