1-(2,3-dimethylphenyl)-4-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperazine

C21H24FN5 — CID 56705553

IUPAC1-(2,3-dimethylphenyl)-4-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperazine
SMILESCc1cccc(N2CCN(Cc3nncn3-c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C21H24FN5/c1-16-4-3-5-20(17(16)2)26-12-10-25(11-13-26)14-21-24-23-15-27(21)19-8-6-18(22)7-9-19/h3-9,15H,10-14H2,1-2H3
InChIKeyBKMWRBTYAZAOAZ-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.35
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-4-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperazine

1-(2,3-dimethylphenyl)-4-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperazine (PubChem CID 56705553) has the molecular formula C21H24FN5 and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperazine
PubChem CID56705553
Molecular FormulaC21H24FN5
Molecular Weight365.46 g/mol
Exact Mass365.20
IUPAC Name1-(2,3-dimethylphenyl)-4-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperazine
SMILESCc1cccc(N2CCN(Cc3nncn3-c3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C21H24FN5/c1-16-4-3-5-20(17(16)2)26-12-10-25(11-13-26)14-21-24-23-15-27(21)19-8-6-18(22)7-9-19/h3-9,15H,10-14H2,1-2H3
InChIKeyBKMWRBTYAZAOAZ-UHFFFAOYSA-N
XLogP3.35
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dimethylphenyl)-4-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]piperazine
CID 56712302
1-(2-methylphenyl)-4-[3-(4-phenyl-1,2,4-triazol-3-yl)propyl]piperazine
CID 15575696
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanol
CID 110883261
1-[(4-fluorophenyl)methyl]-4-(2-methylphenyl)piperazine
CID 1377218
1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 1377205
2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole
CID 80610152
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 47007374
1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 694818
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 163352969
1-(2,3-dimethylphenyl)-4-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperazine
CID 4990315
1-[3-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]propyl]-4-(4-methoxyphenyl)piperazine
CID 15575691
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methanone
CID 3300598

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperazine (CID 56705553) is 1-(2,3-dimethylphenyl)-4-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperazine is Cc1cccc(N2CCN(Cc3nncn3-c3ccc(F)cc3)CC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperazine?
The InChIKey is BKMWRBTYAZAOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5/c1-16-4-3-5-20(17(16)2)26-12-10-25(11-13-26)14-21-24-23-15-27(21)19-8-6-18(22)7-9-19/h3-9,15H,10-14H2,1-2H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperazine?
1-(2,3-dimethylphenyl)-4-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperazine has a molecular weight of 365.46 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]piperazine is sourced from PubChem (CID 56705553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).