1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine

C22H26FN5 — CID 155804076

IUPAC1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine
SMILESCc1ccc(CN2CCN(Cc3cn(Cc4ccccc4F)nn3)CC2)cc1
InChIInChI=1S/C22H26FN5/c1-18-6-8-19(9-7-18)14-26-10-12-27(13-11-26)16-21-17-28(25-24-21)15-20-4-2-3-5-22(20)23/h2-9,17H,10-16H2,1H3
InChIKeyUQZZSYYMJGOBBB-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.09
Rot. Bonds6

About 1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine

1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine (PubChem CID 155804076) has the molecular formula C22H26FN5 and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine
PubChem CID155804076
Molecular FormulaC22H26FN5
Molecular Weight379.48 g/mol
Exact Mass379.22
IUPAC Name1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine
SMILESCc1ccc(CN2CCN(Cc3cn(Cc4ccccc4F)nn3)CC2)cc1
InChIInChI=1S/C22H26FN5/c1-18-6-8-19(9-7-18)14-26-10-12-27(13-11-26)16-21-17-28(25-24-21)15-20-4-2-3-5-22(20)23/h2-9,17H,10-16H2,1H3
InChIKeyUQZZSYYMJGOBBB-UHFFFAOYSA-N
XLogP3.09
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine?
The IUPAC name of 1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine (CID 155804076) is 1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine is Cc1ccc(CN2CCN(Cc3cn(Cc4ccccc4F)nn3)CC2)cc1.
What is the InChIKey of 1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine?
The InChIKey is UQZZSYYMJGOBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5/c1-18-6-8-19(9-7-18)14-26-10-12-27(13-11-26)16-21-17-28(25-24-21)15-20-4-2-3-5-22(20)23/h2-9,17H,10-16H2,1H3.
What are the key properties of 1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine?
1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine has a molecular weight of 379.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine is sourced from PubChem (CID 155804076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).