methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate

C17H20F3N5O2 — CID 142709645

IUPACmethyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nn1
InChIInChI=1S/C17H20F3N5O2/c1-27-16(26)15-12-25(22-21-15)10-7-23-5-8-24(9-6-23)14-4-2-3-13(11-14)17(18,19)20/h2-4,11-12H,5-10H2,1H3
InChIKeyIQSPGNXRRLLEPR-UHFFFAOYSA-N
MW383.37 g/mol
LogP1.91
Rot. Bonds5

About methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate

methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate (PubChem CID 142709645) has the molecular formula C17H20F3N5O2 and a molecular weight of 383.37 g/mol. Its IUPAC name is methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate
PubChem CID142709645
Molecular FormulaC17H20F3N5O2
Molecular Weight383.37 g/mol
Exact Mass383.16
IUPAC Namemethyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nn1
InChIInChI=1S/C17H20F3N5O2/c1-27-16(26)15-12-25(22-21-15)10-7-23-5-8-24(9-6-23)14-4-2-3-13(11-14)17(18,19)20/h2-4,11-12H,5-10H2,1H3
InChIKeyIQSPGNXRRLLEPR-UHFFFAOYSA-N
XLogP1.91
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride
CID 142709644
phenyl-[1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]triazol-4-yl]methanone
CID 11048500
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
2-methoxy-2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 142781291
methyl 2-methyl-2-phenyl-5-[4-[3-[3-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]pentanoate
CID 90972319
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
(4-phenylpiperazin-1-yl)-[1-[2-(4-phenylpiperazin-1-yl)ethyl]triazol-4-yl]methanone;hydrochloride
CID 142648065
1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112840319

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate (CID 142709645) is methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate is COC(=O)c1cn(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nn1.
What is the InChIKey of methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate?
The InChIKey is IQSPGNXRRLLEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2/c1-27-16(26)15-12-25(22-21-15)10-7-23-5-8-24(9-6-23)14-4-2-3-13(11-14)17(18,19)20/h2-4,11-12H,5-10H2,1H3.
What are the key properties of methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate?
methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate has a molecular weight of 383.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate is sourced from PubChem (CID 142709645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).