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

C21H23FN6 — CID 112948577

IUPAC3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-1,2,4-triazin-5-amine
SMILESCc1ccc(CNc2cnnc(N3CCN(c4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C21H23FN6/c1-16-6-8-17(9-7-16)14-23-20-15-24-26-21(25-20)28-12-10-27(11-13-28)19-5-3-2-4-18(19)22/h2-9,15H,10-14H2,1H3,(H,23,25,26)
InChIKeyPHFLSVTVPFLQGV-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.26
Rot. Bonds5

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

3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-1,2,4-triazin-5-amine (PubChem CID 112948577) has the molecular formula C21H23FN6 and a molecular weight of 378.46 g/mol. Its IUPAC name is 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-1,2,4-triazin-5-amine
PubChem CID112948577
Molecular FormulaC21H23FN6
Molecular Weight378.46 g/mol
Exact Mass378.20
IUPAC Name3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-1,2,4-triazin-5-amine
SMILESCc1ccc(CNc2cnnc(N3CCN(c4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C21H23FN6/c1-16-6-8-17(9-7-16)14-23-20-15-24-26-21(25-20)28-12-10-27(11-13-28)19-5-3-2-4-18(19)22/h2-9,15H,10-14H2,1H3,(H,23,25,26)
InChIKeyPHFLSVTVPFLQGV-UHFFFAOYSA-N
XLogP3.26
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112947559
N-[(2-fluorophenyl)methyl]-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112949572
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methylpropyl)-1,2,4-triazin-5-amine
CID 112940327
1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947004
N-[(2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112945960
N-(2-ethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112957650
N-[(4-methylphenyl)methyl]-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112948593
N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112951053
N-[(2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112942765
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(2-methylphenyl)methyl]-1,2,4-triazin-5-amine
CID 112947900
3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine
CID 112948261
N,N-diethyl-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112957626

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-1,2,4-triazin-5-amine?
The IUPAC name of 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-1,2,4-triazin-5-amine (CID 112948577) is 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-1,2,4-triazin-5-amine?
The canonical SMILES for 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-1,2,4-triazin-5-amine is Cc1ccc(CNc2cnnc(N3CCN(c4ccccc4F)CC3)n2)cc1.
What is the InChIKey of 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-1,2,4-triazin-5-amine?
The InChIKey is PHFLSVTVPFLQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6/c1-16-6-8-17(9-7-16)14-23-20-15-24-26-21(25-20)28-12-10-27(11-13-28)19-5-3-2-4-18(19)22/h2-9,15H,10-14H2,1H3,(H,23,25,26).
What are the key properties of 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-1,2,4-triazin-5-amine?
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-1,2,4-triazin-5-amine has a molecular weight of 378.46 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluorophenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 112948577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).