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

C21H24ClN5O2 — CID 120733890

IUPAC[2-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
SMILESCOc1ccccc1C1CNCCN1C(=O)c1cn(-c2ccc(C)cc2)nn1.Cl
InChIInChI=1S/C21H23N5O2.ClH/c1-15-7-9-16(10-8-15)26-14-18(23-24-26)21(27)25-12-11-22-13-19(25)17-5-3-4-6-20(17)28-2;/h3-10,14,19,22H,11-13H2,1-2H3;1H
InChIKeyLIOGYGROPXSIAE-UHFFFAOYSA-N
MW413.91 g/mol
LogP2.79
Rot. Bonds4

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

[2-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride (PubChem CID 120733890) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
PubChem CID120733890
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name[2-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
SMILESCOc1ccccc1C1CNCCN1C(=O)c1cn(-c2ccc(C)cc2)nn1.Cl
InChIInChI=1S/C21H23N5O2.ClH/c1-15-7-9-16(10-8-15)26-14-18(23-24-26)21(27)25-12-11-22-13-19(25)17-5-3-4-6-20(17)28-2;/h3-10,14,19,22H,11-13H2,1-2H3;1H
InChIKeyLIOGYGROPXSIAE-UHFFFAOYSA-N
XLogP2.79
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methoxyphenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 120734945
2-[4-[2-(2-methoxyphenyl)piperazine-1-carbonyl]triazol-1-yl]-N,N-dimethylacetamide
CID 120734604
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 120877565
[1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone
CID 167776575
[1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120734882
(2,4-dimethylphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120735161
[2-(2-methoxyphenyl)piperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone;hydrochloride
CID 120732866
[1-[(3-fluorophenyl)methyl]triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120734883
[2-(4-fluorophenyl)triazol-4-yl]-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120734530
(2,5-dimethylphenyl)-[2-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120734041
[2-(2-methoxyphenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 120734009
[2-(2-methoxyphenyl)piperazin-1-yl]-quinolin-2-ylmethanone
CID 110109299

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The IUPAC name of [2-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride (CID 120733890) is [2-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [2-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride is COc1ccccc1C1CNCCN1C(=O)c1cn(-c2ccc(C)cc2)nn1.Cl.
What is the InChIKey of [2-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride?
The InChIKey is LIOGYGROPXSIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.ClH/c1-15-7-9-16(10-8-15)26-14-18(23-24-26)21(27)25-12-11-22-13-19(25)17-5-3-4-6-20(17)28-2;/h3-10,14,19,22H,11-13H2,1-2H3;1H.
What are the key properties of [2-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride?
[2-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride has a molecular weight of 413.91 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120733890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).