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

C17H21ClF3N5O2 — CID 142709644

IUPACmethyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1cn(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nn1.Cl
InChIInChI=1S/C17H20F3N5O2.ClH/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;1H
InChIKeyBUCAOZOSUUJJMU-UHFFFAOYSA-N
MW419.84 g/mol
LogP2.33
Rot. Bonds5

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

methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride (PubChem CID 142709644) has the molecular formula C17H21ClF3N5O2 and a molecular weight of 419.84 g/mol. Its IUPAC name is methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride
PubChem CID142709644
Molecular FormulaC17H21ClF3N5O2
Molecular Weight419.84 g/mol
Exact Mass419.13
IUPAC Namemethyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1cn(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nn1.Cl
InChIInChI=1S/C17H20F3N5O2.ClH/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;1H
InChIKeyBUCAOZOSUUJJMU-UHFFFAOYSA-N
XLogP2.33
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 52.33
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
CID 142709645
phenyl-[1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]triazol-4-yl]methanone
CID 11048500
methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate
CID 103107571
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
(4-phenylpiperazin-1-yl)-[1-[2-(4-phenylpiperazin-1-yl)ethyl]triazol-4-yl]methanone;hydrochloride
CID 142648065
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
acetyl-diphenyl-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]azanium;hydrochloride
CID 70555088
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride?
The IUPAC name of methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride (CID 142709644) is methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride is COC(=O)c1cn(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nn1.Cl.
What is the InChIKey of methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride?
The InChIKey is BUCAOZOSUUJJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2.ClH/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;1H.
What are the key properties of methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride?
methyl 1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]triazole-4-carboxylate;hydrochloride has a molecular weight of 419.84 g/mol, XLogP of 2.33, 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;hydrochloride is sourced from PubChem (CID 142709644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).