1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine

C22H26FN5 — CID 155804078

IUPAC1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine
SMILESCc1cccc(CN2CCN(Cc3cn(Cc4cccc(F)c4)nn3)CC2)c1
InChIInChI=1S/C22H26FN5/c1-18-4-2-5-19(12-18)14-26-8-10-27(11-9-26)16-22-17-28(25-24-22)15-20-6-3-7-21(23)13-20/h2-7,12-13,17H,8-11,14-16H2,1H3
InChIKeyDGWIPDXRDFUQTF-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.09
Rot. Bonds6

About 1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine

1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine (PubChem CID 155804078) has the molecular formula C22H26FN5 and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine
PubChem CID155804078
Molecular FormulaC22H26FN5
Molecular Weight379.48 g/mol
Exact Mass379.22
IUPAC Name1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine
SMILESCc1cccc(CN2CCN(Cc3cn(Cc4cccc(F)c4)nn3)CC2)c1
InChIInChI=1S/C22H26FN5/c1-18-4-2-5-19(12-18)14-26-8-10-27(11-9-26)16-22-17-28(25-24-22)15-20-6-3-7-21(23)13-20/h2-7,12-13,17H,8-11,14-16H2,1H3
InChIKeyDGWIPDXRDFUQTF-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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Related Compounds

[1-[(3-methylphenyl)methyl]triazol-4-yl]methanol
CID 24786458
3-[1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]piperidin-4-yl]phenol
CID 118173363
1-[(3-methylphenyl)methyl]-4-[(4-methylpyrazol-1-yl)methyl]triazole
CID 166251290
1-[(3-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazine
CID 46998417
1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(4-methylphenyl)methyl]piperazine
CID 155804076
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 132653143
(2R)-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 99966676
1-methyl-4-[[1-[(3-pyrazol-1-ylphenyl)methyl]triazol-4-yl]methyl]piperazine
CID 138056348
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 828709
(2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966663
4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-2-methyl-1,3-oxazole
CID 56906436

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine?
The IUPAC name of 1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine (CID 155804078) is 1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine is Cc1cccc(CN2CCN(Cc3cn(Cc4cccc(F)c4)nn3)CC2)c1.
What is the InChIKey of 1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine?
The InChIKey is DGWIPDXRDFUQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5/c1-18-4-2-5-19(12-18)14-26-8-10-27(11-9-26)16-22-17-28(25-24-22)15-20-6-3-7-21(23)13-20/h2-7,12-13,17H,8-11,14-16H2,1H3.
What are the key properties of 1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine?
1-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-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-[(3-fluorophenyl)methyl]triazol-4-yl]methyl]-4-[(3-methylphenyl)methyl]piperazine is sourced from PubChem (CID 155804078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).