N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2H-triazole-4-carboxamide

C16H21FN6O — CID 56784364

IUPACN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2H-triazole-4-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2F)CC1)c1cn[nH]n1
InChIInChI=1S/C16H21FN6O/c17-13-4-1-2-5-15(13)23-10-8-22(9-11-23)7-3-6-18-16(24)14-12-19-21-20-14/h1-2,4-5,12H,3,6-11H2,(H,18,24)(H,19,20,21)
InChIKeyJLOCHKOAIBFBBI-UHFFFAOYSA-N
MW332.38 g/mol
LogP0.89
Rot. Bonds6

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2H-triazole-4-carboxamide

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2H-triazole-4-carboxamide (PubChem CID 56784364) has the molecular formula C16H21FN6O and a molecular weight of 332.38 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2H-triazole-4-carboxamide
PubChem CID56784364
Molecular FormulaC16H21FN6O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2H-triazole-4-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2F)CC1)c1cn[nH]n1
InChIInChI=1S/C16H21FN6O/c17-13-4-1-2-5-15(13)23-10-8-22(9-11-23)7-3-6-18-16(24)14-12-19-21-20-14/h1-2,4-5,12H,3,6-11H2,(H,18,24)(H,19,20,21)
InChIKeyJLOCHKOAIBFBBI-UHFFFAOYSA-N
XLogP0.89
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-propan-2-yloxamide
CID 42390042
N'-tert-butyl-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390044
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6626200
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-thiophen-2-ylpyridine-4-carboxamide
CID 53119705
N'-(4-chlorophenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389939
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42224330
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(3-methylphenyl)acetamide
CID 42224298
2-ethoxy-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzamide
CID 42224182
N-(2-pyrrolidin-1-ylethyl)-2H-triazole-4-carboxamide
CID 112732753
N'-(2-chlorophenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390070
N'-(2,6-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390054
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide
CID 42224164

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2H-triazole-4-carboxamide (CID 56784364) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2H-triazole-4-carboxamide is O=C(NCCCN1CCN(c2ccccc2F)CC1)c1cn[nH]n1.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2H-triazole-4-carboxamide?
The InChIKey is JLOCHKOAIBFBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O/c17-13-4-1-2-5-15(13)23-10-8-22(9-11-23)7-3-6-18-16(24)14-12-19-21-20-14/h1-2,4-5,12H,3,6-11H2,(H,18,24)(H,19,20,21).
What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2H-triazole-4-carboxamide?
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2H-triazole-4-carboxamide has a molecular weight of 332.38 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 56784364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).