5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine

C17H15F3N8 — CID 112958097

IUPAC5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine
SMILESFc1ccc(Nc2nncc(N3CCN(c4ncccn4)CC3)n2)c(F)c1F
InChIInChI=1S/C17H15F3N8/c18-11-2-3-12(15(20)14(11)19)24-16-25-13(10-23-26-16)27-6-8-28(9-7-27)17-21-4-1-5-22-17/h1-5,10H,6-9H2,(H,24,25,26)
InChIKeyYINJUJPJBZSCAT-UHFFFAOYSA-N
MW388.36 g/mol
LogP2.15
Rot. Bonds4

About 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine

5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine (PubChem CID 112958097) has the molecular formula C17H15F3N8 and a molecular weight of 388.36 g/mol. Its IUPAC name is 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine
PubChem CID112958097
Molecular FormulaC17H15F3N8
Molecular Weight388.36 g/mol
Exact Mass388.14
IUPAC Name5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine
SMILESFc1ccc(Nc2nncc(N3CCN(c4ncccn4)CC3)n2)c(F)c1F
InChIInChI=1S/C17H15F3N8/c18-11-2-3-12(15(20)14(11)19)24-16-25-13(10-23-26-16)27-6-8-28(9-7-27)17-21-4-1-5-22-17/h1-5,10H,6-9H2,(H,24,25,26)
InChIKeyYINJUJPJBZSCAT-UHFFFAOYSA-N
XLogP2.15
TPSA82.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946996
5-(4-methylpiperidin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine
CID 112942742
N-(5-chloro-2-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958061
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine
CID 112956574
N-(2-ethylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958044
N-(3-fluorophenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958087
ethyl 4-[3-(2,3,4-trifluoroanilino)-1,2,4-triazin-5-yl]piperazine-1-carboxylate
CID 112957089
N-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112949737
N-[(4-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112950060
N-(3,4-dimethoxyphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958078
N-(2,4-difluorophenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955512
N-(2,4-difluorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112955660

Frequently Asked Questions

What is the IUPAC name of 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine?
The IUPAC name of 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine (CID 112958097) is 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine is Fc1ccc(Nc2nncc(N3CCN(c4ncccn4)CC3)n2)c(F)c1F.
What is the InChIKey of 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine?
The InChIKey is YINJUJPJBZSCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N8/c18-11-2-3-12(15(20)14(11)19)24-16-25-13(10-23-26-16)27-6-8-28(9-7-27)17-21-4-1-5-22-17/h1-5,10H,6-9H2,(H,24,25,26).
What are the key properties of 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine?
5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine has a molecular weight of 388.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112958097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).