1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide

C17H23FN6O — CID 119392183

IUPAC1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide
SMILESO=C(NCCCN1CCNCC1)c1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C17H23FN6O/c18-15-4-1-3-14(11-15)12-24-13-16(21-22-24)17(25)20-5-2-8-23-9-6-19-7-10-23/h1,3-4,11,13,19H,2,5-10,12H2,(H,20,25)
InChIKeyXJZHHFVLJAOJQN-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.49
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide

1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide (PubChem CID 119392183) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide
PubChem CID119392183
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide
SMILESO=C(NCCCN1CCNCC1)c1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C17H23FN6O/c18-15-4-1-3-14(11-15)12-24-13-16(21-22-24)17(25)20-5-2-8-23-9-6-19-7-10-23/h1,3-4,11,13,19H,2,5-10,12H2,(H,20,25)
InChIKeyXJZHHFVLJAOJQN-UHFFFAOYSA-N
XLogP0.49
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119406415
N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119506466
1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride
CID 120944677
1-(3-methylbutyl)-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride
CID 119391025
1-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxamide
CID 6488121
1-[(3-fluorophenyl)methyl]-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)triazole-4-carboxamide;hydrochloride
CID 120643638
1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride
CID 120601585
N-(3-piperazin-1-ylpropyl)thiadiazole-4-carboxamide
CID 65216494
1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide
CID 164643101
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
1-(azetidin-3-yl)-N-[2-(3-fluorophenyl)ethyl]triazole-4-carboxamide
CID 79320078
N-(1-amino-4-methylpentan-2-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119586721

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide (CID 119392183) is 1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide is O=C(NCCCN1CCNCC1)c1cn(Cc2cccc(F)c2)nn1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide?
The InChIKey is XJZHHFVLJAOJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O/c18-15-4-1-3-14(11-15)12-24-13-16(21-22-24)17(25)20-5-2-8-23-9-6-19-7-10-23/h1,3-4,11,13,19H,2,5-10,12H2,(H,20,25).
What are the key properties of 1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide?
1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 119392183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).