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

C21H23FN6O — CID 112957610

IUPACN-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
SMILESCCOc1ccc(Nc2nncc(N3CCN(c4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C21H23FN6O/c1-2-29-17-9-7-16(8-10-17)24-21-25-20(15-23-26-21)28-13-11-27(12-14-28)19-6-4-3-5-18(19)22/h3-10,15H,2,11-14H2,1H3,(H,24,25,26)
InChIKeyXGGBNHPPKWQOIK-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.48
Rot. Bonds6

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

N-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine (PubChem CID 112957610) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
PubChem CID112957610
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC NameN-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
SMILESCCOc1ccc(Nc2nncc(N3CCN(c4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C21H23FN6O/c1-2-29-17-9-7-16(8-10-17)24-21-25-20(15-23-26-21)28-13-11-27(12-14-28)19-6-4-3-5-18(19)22/h3-10,15H,2,11-14H2,1H3,(H,24,25,26)
InChIKeyXGGBNHPPKWQOIK-UHFFFAOYSA-N
XLogP3.48
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chlorophenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957601
N-butan-2-yl-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112940908
5-(4-ethylpiperazin-1-yl)-N-(4-phenoxyphenyl)-1,2,4-triazin-3-amine
CID 112946268
N-(2,4-difluorophenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957617
N-(5-chloro-2-methylphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957603
N-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112961478
2-[[5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112957619
5-(4-methylpiperidin-1-yl)-N-(4-phenylmethoxyphenyl)-1,2,4-triazin-3-amine
CID 112942710
5-N-(4-ethoxyphenyl)-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967586
N-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945868
5-(4-methylpiperazin-1-yl)-N-phenyl-1,2,4-triazin-3-amine
CID 112945843
N-(3,4-difluorophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957453

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
The IUPAC name of N-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine (CID 112957610) is N-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
The canonical SMILES for N-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine is CCOc1ccc(Nc2nncc(N3CCN(c4ccccc4F)CC3)n2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
The InChIKey is XGGBNHPPKWQOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-2-29-17-9-7-16(8-10-17)24-21-25-20(15-23-26-21)28-13-11-27(12-14-28)19-6-4-3-5-18(19)22/h3-10,15H,2,11-14H2,1H3,(H,24,25,26).
What are the key properties of N-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
N-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine has a molecular weight of 394.45 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 112957610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).