5-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C19H18F2N8O — CID 11384372

IUPAC5-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCN(Cc3c(F)cccc3F)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C19H18F2N8O/c20-13-3-1-4-14(21)12(13)11-27-6-8-28(9-7-27)18-24-17(22)29-19(25-18)23-16(26-29)15-5-2-10-30-15/h1-5,10H,6-9,11H2,(H2,22,23,24,25,26)
InChIKeyHEBBRVJBCAALGV-UHFFFAOYSA-N
MW412.40 g/mol
LogP1.96
Rot. Bonds4

About 5-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

5-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 11384372) has the molecular formula C19H18F2N8O and a molecular weight of 412.40 g/mol. Its IUPAC name is 5-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name5-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID11384372
Molecular FormulaC19H18F2N8O
Molecular Weight412.40 g/mol
Exact Mass412.16
IUPAC Name5-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCN(Cc3c(F)cccc3F)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C19H18F2N8O/c20-13-3-1-4-14(21)12(13)11-27-6-8-28(9-7-27)18-24-17(22)29-19(25-18)23-16(26-29)15-5-2-10-30-15/h1-5,10H,6-9,11H2,(H2,22,23,24,25,26)
InChIKeyHEBBRVJBCAALGV-UHFFFAOYSA-N
XLogP1.96
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 5-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 11384372) is 5-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 5-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 5-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Nc1nc(N2CCN(Cc3c(F)cccc3F)CC2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is HEBBRVJBCAALGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N8O/c20-13-3-1-4-14(21)12(13)11-27-6-8-28(9-7-27)18-24-17(22)29-19(25-18)23-16(26-29)15-5-2-10-30-15/h1-5,10H,6-9,11H2,(H2,22,23,24,25,26).
What are the key properties of 5-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
5-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 412.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 11384372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).