tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate

C19H24F3N5O2 — CID 54773255

IUPACtert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)n[nH]2)CC1
InChIInChI=1S/C19H24F3N5O2/c1-18(2,3)29-17(28)27-9-7-26(8-10-27)12-15-23-16(25-24-15)13-5-4-6-14(11-13)19(20,21)22/h4-6,11H,7-10,12H2,1-3H3,(H,23,24,25)
InChIKeyHWVJDAXVKLKRLC-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 54773255) has the molecular formula C19H24F3N5O2 and a molecular weight of 411.43 g/mol. Its IUPAC name is tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID54773255
Molecular FormulaC19H24F3N5O2
Molecular Weight411.43 g/mol
Exact Mass411.19
IUPAC Nametert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)n[nH]2)CC1
InChIInChI=1S/C19H24F3N5O2/c1-18(2,3)29-17(28)27-9-7-26(8-10-27)12-15-23-16(25-24-15)13-5-4-6-14(11-13)19(20,21)22/h4-6,11H,7-10,12H2,1-3H3,(H,23,24,25)
InChIKeyHWVJDAXVKLKRLC-UHFFFAOYSA-N
XLogP3.54
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[3-(3-aminophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
CID 54773205
tert-butyl 4-[[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
CID 54773227
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
ethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10045540
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
tert-butyl 4-[[6-(chloromethyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 58105228
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
2-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone
CID 46099841
tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 166449824
tert-butyl 4-[2-(1-hydroxycyclobutyl)-2-[3-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylate
CID 68862687
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate (CID 54773255) is tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)n[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is HWVJDAXVKLKRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O2/c1-18(2,3)29-17(28)27-9-7-26(8-10-27)12-15-23-16(25-24-15)13-5-4-6-14(11-13)19(20,21)22/h4-6,11H,7-10,12H2,1-3H3,(H,23,24,25).
What are the key properties of tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 411.43 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 54773255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).