1-benzyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride

C17H22ClF3N6O — CID 120811194

IUPAC1-benzyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H21F3N6O.ClH/c18-17(19,20)15(25-8-6-21-7-9-25)10-22-16(27)14-12-26(24-23-14)11-13-4-2-1-3-5-13;/h1-5,12,15,21H,6-11H2,(H,22,27);1H
InChIKeyVZVNEVUZTPVBMG-UHFFFAOYSA-N
MW418.85 g/mol
LogP1.31
Rot. Bonds6

About 1-benzyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride

1-benzyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride (PubChem CID 120811194) has the molecular formula C17H22ClF3N6O and a molecular weight of 418.85 g/mol. Its IUPAC name is 1-benzyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-benzyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride
PubChem CID120811194
Molecular FormulaC17H22ClF3N6O
Molecular Weight418.85 g/mol
Exact Mass418.15
IUPAC Name1-benzyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C17H21F3N6O.ClH/c18-17(19,20)15(25-8-6-21-7-9-25)10-22-16(27)14-12-26(24-23-14)11-13-4-2-1-3-5-13;/h1-5,12,15,21H,6-11H2,(H,22,27);1H
InChIKeyVZVNEVUZTPVBMG-UHFFFAOYSA-N
XLogP1.31
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1-benzyltriazol-4-yl)-piperazin-1-ylmethanone
CID 119402143
1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide
CID 120811577
6-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride
CID 120811330
5-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide
CID 120811231
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)furan-2-carboxamide;hydrochloride
CID 120811758
5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride
CID 120811854
4-hydroxy-1-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide;hydrochloride
CID 120813824
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 120813567
4-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-3-carboxamide
CID 120811961
2-phenylmethoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 120811246
6-(pyrrolidine-1-carbonyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide
CID 120812339
2-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 120813543

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-benzyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride (CID 120811194) is 1-benzyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-benzyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-benzyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride is Cl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride?
The InChIKey is VZVNEVUZTPVBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O.ClH/c18-17(19,20)15(25-8-6-21-7-9-25)10-22-16(27)14-12-26(24-23-14)11-13-4-2-1-3-5-13;/h1-5,12,15,21H,6-11H2,(H,22,27);1H.
What are the key properties of 1-benzyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride?
1-benzyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 418.85 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 120811194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).