[1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride

C21H23ClFN5O2 — CID 120734882

IUPAC[1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
SMILESCOc1ccccc1C1CNCCN1C(=O)c1cn(Cc2cccc(F)c2)nn1.Cl
InChIInChI=1S/C21H22FN5O2.ClH/c1-29-20-8-3-2-7-17(20)19-12-23-9-10-27(19)21(28)18-14-26(25-24-18)13-15-5-4-6-16(22)11-15;/h2-8,11,14,19,23H,9-10,12-13H2,1H3;1H
InChIKeyQNXJOKXFHYHGDZ-UHFFFAOYSA-N
MW431.90 g/mol
LogP2.68
Rot. Bonds5

About [1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride

[1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 120734882) has the molecular formula C21H23ClFN5O2 and a molecular weight of 431.90 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID120734882
Molecular FormulaC21H23ClFN5O2
Molecular Weight431.90 g/mol
Exact Mass431.15
IUPAC Name[1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
SMILESCOc1ccccc1C1CNCCN1C(=O)c1cn(Cc2cccc(F)c2)nn1.Cl
InChIInChI=1S/C21H22FN5O2.ClH/c1-29-20-8-3-2-7-17(20)19-12-23-9-10-27(19)21(28)18-14-26(25-24-18)13-15-5-4-6-16(22)11-15;/h2-8,11,14,19,23H,9-10,12-13H2,1H3;1H
InChIKeyQNXJOKXFHYHGDZ-UHFFFAOYSA-N
XLogP2.68
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120734883
2-[4-[2-(2-methoxyphenyl)piperazine-1-carbonyl]triazol-1-yl]-N,N-dimethylacetamide
CID 120734604
2-(3-fluorophenyl)-1-[(2R)-2-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 129465770
[2-(2-methoxyphenyl)piperazin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 120735196
(2,3-dimethylpiperazin-1-yl)-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride
CID 120572401
[2-(2-methoxyphenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 120734945
[2-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 120733890
(2,4-dimethoxyphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120733692
[2-(2-methoxyphenyl)piperazin-1-yl]-[3-(methylsulfinylmethyl)phenyl]methanone
CID 120733266
(4-ethylphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120733353
[2-(4-fluorophenyl)triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120734530
(1-ethyl-5-methylpyrazol-3-yl)-[(2S)-2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 124958818

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride (CID 120734882) is [1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride is COc1ccccc1C1CNCCN1C(=O)c1cn(Cc2cccc(F)c2)nn1.Cl.
What is the InChIKey of [1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is QNXJOKXFHYHGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2.ClH/c1-29-20-8-3-2-7-17(20)19-12-23-9-10-27(19)21(28)18-14-26(25-24-18)13-15-5-4-6-16(22)11-15;/h2-8,11,14,19,23H,9-10,12-13H2,1H3;1H.
What are the key properties of [1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride?
[1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 431.90 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120734882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).