5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine

C21H23FN6 — CID 112950042

IUPAC5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine
SMILESFc1ccc(CNc2nncc(N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C21H23FN6/c22-19-8-6-17(7-9-19)14-23-21-25-20(15-24-26-21)28-12-10-27(11-13-28)16-18-4-2-1-3-5-18/h1-9,15H,10-14,16H2,(H,23,25,26)
InChIKeyQYPADZRJSVJPDS-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.94
Rot. Bonds6

About 5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine

5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine (PubChem CID 112950042) has the molecular formula C21H23FN6 and a molecular weight of 378.46 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine
PubChem CID112950042
Molecular FormulaC21H23FN6
Molecular Weight378.46 g/mol
Exact Mass378.20
IUPAC Name5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine
SMILESFc1ccc(CNc2nncc(N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C21H23FN6/c22-19-8-6-17(7-9-19)14-23-21-25-20(15-24-26-21)28-12-10-27(11-13-28)16-18-4-2-1-3-5-18/h1-9,15H,10-14,16H2,(H,23,25,26)
InChIKeyQYPADZRJSVJPDS-UHFFFAOYSA-N
XLogP2.94
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 112891536
N-[(4-fluorophenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941063
N-[(4-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112950060
5-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-1,2,4-triazin-3-amine
CID 112943516
5-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]-1,2,4-triazin-3-amine
CID 112948395
5-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-1,2,4-triazin-3-amine
CID 112950640
5-(4-ethylpiperazin-1-yl)-N-(2-phenylethyl)-1,2,4-triazin-3-amine
CID 112946149
1-N-[5-(4-benzylpiperazin-1-yl)-1,2,4-triazin-3-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 112955359
4-[3-[(4-chlorophenyl)methylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946493
4-[3-[2-(4-fluorophenyl)ethylamino]-1,2,4-triazin-5-yl]piperazine-1-carbaldehyde
CID 112946504
5-(4-benzylpiperazin-1-yl)-N-(2,4-dimethylphenyl)-1,2,4-triazin-3-amine
CID 112955328
5-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-1,2,4-triazin-3-amine
CID 112955348

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine (CID 112950042) is 5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine is Fc1ccc(CNc2nncc(N3CCN(Cc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine?
The InChIKey is QYPADZRJSVJPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6/c22-19-8-6-17(7-9-19)14-23-21-25-20(15-24-26-21)28-12-10-27(11-13-28)16-18-4-2-1-3-5-18/h1-9,15H,10-14,16H2,(H,23,25,26).
What are the key properties of 5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine?
5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine has a molecular weight of 378.46 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 112950042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).