[2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride

C22H25ClFN5O — CID 120741434

IUPAC[2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1.Cl
InChIInChI=1S/C22H24FN5O.ClH/c1-3-16-4-6-17(7-5-16)20-14-24-12-13-27(20)22(29)21-25-15(2)28(26-21)19-10-8-18(23)9-11-19;/h4-11,20,24H,3,12-14H2,1-2H3;1H
InChIKeyRNJFAJWIYUOQIV-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.49
Rot. Bonds4

About [2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride

[2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride (PubChem CID 120741434) has the molecular formula C22H25ClFN5O and a molecular weight of 429.93 g/mol. Its IUPAC name is [2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride
PubChem CID120741434
Molecular FormulaC22H25ClFN5O
Molecular Weight429.93 g/mol
Exact Mass429.17
IUPAC Name[2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1.Cl
InChIInChI=1S/C22H24FN5O.ClH/c1-3-16-4-6-17(7-5-16)20-14-24-12-13-27(20)22(29)21-25-15(2)28(26-21)19-10-8-18(23)9-11-19;/h4-11,20,24H,3,12-14H2,1-2H3;1H
InChIKeyRNJFAJWIYUOQIV-UHFFFAOYSA-N
XLogP3.49
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride with MolForge

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Related Compounds

[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methanone
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1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120741031
6-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2-phenylpyridazin-3-one
CID 120740250
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[2-(4-ethylphenyl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone;hydrochloride
CID 120741506
5-[2-(4-ethylphenyl)piperazine-1-carbonyl]-2-methyl-1H-pyridin-4-one
CID 120741559
1-[2-(4-ethylphenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one;hydrochloride
CID 120741414
[2-(4-ethylphenyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone;hydrochloride
CID 120741702
[2-(4-ethylphenyl)piperazin-1-yl]-(6-fluoro-1H-benzimidazol-4-yl)methanone
CID 120740593
[2-(4-ethylphenyl)piperazin-1-yl]-(5-methylsulfanylfuran-2-yl)methanone;hydrochloride
CID 120741554
[2-(4-ethylphenyl)piperazin-1-yl]-thiophen-3-ylmethanone;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride?
The IUPAC name of [2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride (CID 120741434) is [2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride?
The canonical SMILES for [2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride is CCc1ccc(C2CNCCN2C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1.Cl.
What is the InChIKey of [2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride?
The InChIKey is RNJFAJWIYUOQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O.ClH/c1-3-16-4-6-17(7-5-16)20-14-24-12-13-27(20)22(29)21-25-15(2)28(26-21)19-10-8-18(23)9-11-19;/h4-11,20,24H,3,12-14H2,1-2H3;1H.
What are the key properties of [2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride?
[2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride has a molecular weight of 429.93 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 120741434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).