1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride

C16H19ClF4N6O — CID 119448075

IUPAC1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NCCN1CCNCC1)c1nnn(-c2ccccc2F)c1C(F)(F)F
InChIInChI=1S/C16H18F4N6O.ClH/c17-11-3-1-2-4-12(11)26-14(16(18,19)20)13(23-24-26)15(27)22-7-10-25-8-5-21-6-9-25;/h1-4,21H,5-10H2,(H,22,27);1H
InChIKeyYUJJZTNMSOWJBB-UHFFFAOYSA-N
MW422.81 g/mol
LogP1.48
Rot. Bonds5

About 1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride

1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride (PubChem CID 119448075) has the molecular formula C16H19ClF4N6O and a molecular weight of 422.81 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
PubChem CID119448075
Molecular FormulaC16H19ClF4N6O
Molecular Weight422.81 g/mol
Exact Mass422.12
IUPAC Name1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
SMILESCl.O=C(NCCN1CCNCC1)c1nnn(-c2ccccc2F)c1C(F)(F)F
InChIInChI=1S/C16H18F4N6O.ClH/c17-11-3-1-2-4-12(11)26-14(16(18,19)20)13(23-24-26)15(27)22-7-10-25-8-5-21-6-9-25;/h1-4,21H,5-10H2,(H,22,27);1H
InChIKeyYUJJZTNMSOWJBB-UHFFFAOYSA-N
XLogP1.48
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.81
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
CID 119407882
1-(2-fluorophenyl)-6-methyl-4-oxo-N-(2-piperazin-1-ylethyl)pyridazine-3-carboxamide;hydrochloride
CID 119447197
2-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)acetamide
CID 43600344
1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
CID 166297039
N-(2-piperazin-1-ylethyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 119446681
1-isoquinolin-5-yl-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;dihydrochloride
CID 119447508
[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541373
1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166084
4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 10753244
N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119447265
3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119227868
1-(4-methoxyphenyl)-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide
CID 119445642

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride (CID 119448075) is 1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride is Cl.O=C(NCCN1CCNCC1)c1nnn(-c2ccccc2F)c1C(F)(F)F.
What is the InChIKey of 1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride?
The InChIKey is YUJJZTNMSOWJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N6O.ClH/c17-11-3-1-2-4-12(11)26-14(16(18,19)20)13(23-24-26)15(27)22-7-10-25-8-5-21-6-9-25;/h1-4,21H,5-10H2,(H,22,27);1H.
What are the key properties of 1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride?
1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 422.81 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119448075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).