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

C20H21ClFN5O — CID 120737611

IUPAC[2-(3-fluorophenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
SMILESCc1cccc(-n2cc(C(=O)N3CCNCC3c3cccc(F)c3)nn2)c1.Cl
InChIInChI=1S/C20H20FN5O.ClH/c1-14-4-2-7-17(10-14)26-13-18(23-24-26)20(27)25-9-8-22-12-19(25)15-5-3-6-16(21)11-15;/h2-7,10-11,13,19,22H,8-9,12H2,1H3;1H
InChIKeyXFPOPEUVJMLYOV-UHFFFAOYSA-N
MW401.87 g/mol
LogP2.92
Rot. Bonds3

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

[2-(3-fluorophenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride (PubChem CID 120737611) has the molecular formula C20H21ClFN5O and a molecular weight of 401.87 g/mol. Its IUPAC name is [2-(3-fluorophenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(3-fluorophenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
PubChem CID120737611
Molecular FormulaC20H21ClFN5O
Molecular Weight401.87 g/mol
Exact Mass401.14
IUPAC Name[2-(3-fluorophenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
SMILESCc1cccc(-n2cc(C(=O)N3CCNCC3c3cccc(F)c3)nn2)c1.Cl
InChIInChI=1S/C20H20FN5O.ClH/c1-14-4-2-7-17(10-14)26-13-18(23-24-26)20(27)25-9-8-22-12-19(25)15-5-3-6-16(21)11-15;/h2-7,10-11,13,19,22H,8-9,12H2,1H3;1H
InChIKeyXFPOPEUVJMLYOV-UHFFFAOYSA-N
XLogP2.92
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methoxyphenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 120734945
[2-(3-fluorophenyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 120736320
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone;hydrochloride
CID 120737441
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 120737442
(5-tert-butyl-1H-pyrazol-3-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120735632
(1,5-dimethyltriazol-4-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone
CID 120737933
[2-(3-fluorophenyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 120737504
(3,5-dimethylfuran-2-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120737581
(3,4-dimethylphenyl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120737461
(2,5-dimethylpyrazol-3-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120736000
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)propan-1-one;hydrochloride
CID 120737193
[1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone
CID 167776575

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The IUPAC name of [2-(3-fluorophenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride (CID 120737611) is [2-(3-fluorophenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(3-fluorophenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [2-(3-fluorophenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride is Cc1cccc(-n2cc(C(=O)N3CCNCC3c3cccc(F)c3)nn2)c1.Cl.
What is the InChIKey of [2-(3-fluorophenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The InChIKey is XFPOPEUVJMLYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O.ClH/c1-14-4-2-7-17(10-14)26-13-18(23-24-26)20(27)25-9-8-22-12-19(25)15-5-3-6-16(21)11-15;/h2-7,10-11,13,19,22H,8-9,12H2,1H3;1H.
What are the key properties of [2-(3-fluorophenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride?
[2-(3-fluorophenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride has a molecular weight of 401.87 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120737611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).