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

C21H23FN6 — CID 112948395

IUPAC5-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]-1,2,4-triazin-3-amine
SMILESCc1cccc(CNc2nncc(N3CCN(c4ccc(F)cc4)CC3)n2)c1
InChIInChI=1S/C21H23FN6/c1-16-3-2-4-17(13-16)14-23-21-25-20(15-24-26-21)28-11-9-27(10-12-28)19-7-5-18(22)6-8-19/h2-8,13,15H,9-12,14H2,1H3,(H,23,25,26)
InChIKeyORSCFWONKQZPIM-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.26
Rot. Bonds5

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

5-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]-1,2,4-triazin-3-amine (PubChem CID 112948395) has the molecular formula C21H23FN6 and a molecular weight of 378.46 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]-1,2,4-triazin-3-amine
PubChem CID112948395
Molecular FormulaC21H23FN6
Molecular Weight378.46 g/mol
Exact Mass378.20
IUPAC Name5-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]-1,2,4-triazin-3-amine
SMILESCc1cccc(CNc2nncc(N3CCN(c4ccc(F)cc4)CC3)n2)c1
InChIInChI=1S/C21H23FN6/c1-16-3-2-4-17(13-16)14-23-21-25-20(15-24-26-21)28-11-9-27(10-12-28)19-7-5-18(22)6-8-19/h2-8,13,15H,9-12,14H2,1H3,(H,23,25,26)
InChIKeyORSCFWONKQZPIM-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

4-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]pyrimidin-2-amine
CID 112890151
N-[(4-methoxyphenyl)methyl]-5-[4-(3-methylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112951191
N-[(4-fluorophenyl)methyl]-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941063
3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112948496
5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine
CID 112950042
N-[(4-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112950060
N-(2,4-difluorophenyl)-5-[4-(3-methylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957261
5-[4-(3-methylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine
CID 112945289
N-[2-(cyclohexen-1-yl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112943154
N-(2,4-difluorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112955660
N-(3-methylphenyl)-5-[4-(3-methylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957221
5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-1,2,4-triazin-3-amine
CID 112944563

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]-1,2,4-triazin-3-amine (CID 112948395) is 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]-1,2,4-triazin-3-amine is Cc1cccc(CNc2nncc(N3CCN(c4ccc(F)cc4)CC3)n2)c1.
What is the InChIKey of 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]-1,2,4-triazin-3-amine?
The InChIKey is ORSCFWONKQZPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6/c1-16-3-2-4-17(13-16)14-23-21-25-20(15-24-26-21)28-11-9-27(10-12-28)19-7-5-18(22)6-8-19/h2-8,13,15H,9-12,14H2,1H3,(H,23,25,26).
What are the key properties of 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]-1,2,4-triazin-3-amine?
5-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]-1,2,4-triazin-3-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 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 112948395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).