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

C20H21FN6O — CID 112961478

IUPACN-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
SMILESCOc1ccc(N2CCN(c3cnnc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C20H21FN6O/c1-28-18-8-6-17(7-9-18)26-10-12-27(13-11-26)19-14-22-25-20(24-19)23-16-4-2-15(21)3-5-16/h2-9,14H,10-13H2,1H3,(H,23,24,25)
InChIKeyLLCZZBVJIQSWAI-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.09
Rot. Bonds5

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

N-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine (PubChem CID 112961478) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
PubChem CID112961478
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC NameN-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
SMILESCOc1ccc(N2CCN(c3cnnc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C20H21FN6O/c1-28-18-8-6-17(7-9-18)26-10-12-27(13-11-26)19-14-22-25-20(24-19)23-16-4-2-15(21)3-5-16/h2-9,14H,10-13H2,1H3,(H,23,24,25)
InChIKeyLLCZZBVJIQSWAI-UHFFFAOYSA-N
XLogP3.09
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945868
1-[4-[3-(4-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946922
N-(2,4-difluorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112955660
N-(4-tert-butylphenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955475
N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 112944964
5-(4-ethylpiperazin-1-yl)-N-(3-methoxyphenyl)-1,2,4-triazin-3-amine
CID 112946238
N-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957610
N-cyclopentyl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112941659
5-(4-ethylpiperazin-1-yl)-N-(4-phenoxyphenyl)-1,2,4-triazin-3-amine
CID 112946268
N-(3-methoxyphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957363
2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112955662
2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 3163543

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
The IUPAC name of N-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine (CID 112961478) is N-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine.
What is the SMILES notation for N-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
The canonical SMILES for N-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine is COc1ccc(N2CCN(c3cnnc(Nc4ccc(F)cc4)n3)CC2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
The InChIKey is LLCZZBVJIQSWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-28-18-8-6-17(7-9-18)26-10-12-27(13-11-26)19-14-22-25-20(24-19)23-16-4-2-15(21)3-5-16/h2-9,14H,10-13H2,1H3,(H,23,24,25).
What are the key properties of N-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine?
N-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine has a molecular weight of 380.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 112961478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).