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

C19H17Cl3N8O — CID 11213785

IUPAC2-(furan-2-yl)-5-[4-[(2,3,6-trichlorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCN(Cc3c(Cl)ccc(Cl)c3Cl)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C19H17Cl3N8O/c20-12-3-4-13(21)15(22)11(12)10-28-5-7-29(8-6-28)18-25-17(23)30-19(26-18)24-16(27-30)14-2-1-9-31-14/h1-4,9H,5-8,10H2,(H2,23,24,25,26,27)
InChIKeyGGBYGAYZFPEHRZ-UHFFFAOYSA-N
MW479.76 g/mol
LogP3.64
Rot. Bonds4

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

2-(furan-2-yl)-5-[4-[(2,3,6-trichlorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 11213785) has the molecular formula C19H17Cl3N8O and a molecular weight of 479.76 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[4-[(2,3,6-trichlorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[4-[(2,3,6-trichlorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID11213785
Molecular FormulaC19H17Cl3N8O
Molecular Weight479.76 g/mol
Exact Mass478.06
IUPAC Name2-(furan-2-yl)-5-[4-[(2,3,6-trichlorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCN(Cc3c(Cl)ccc(Cl)c3Cl)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C19H17Cl3N8O/c20-12-3-4-13(21)15(22)11(12)10-28-5-7-29(8-6-28)18-25-17(23)30-19(26-18)24-16(27-30)14-2-1-9-31-14/h1-4,9H,5-8,10H2,(H2,23,24,25,26,27)
InChIKeyGGBYGAYZFPEHRZ-UHFFFAOYSA-N
XLogP3.64
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.76
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[4-[(2,3,6-trichlorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-(furan-2-yl)-5-[4-[(2,3,6-trichlorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 11213785) is 2-(furan-2-yl)-5-[4-[(2,3,6-trichlorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-(furan-2-yl)-5-[4-[(2,3,6-trichlorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-(furan-2-yl)-5-[4-[(2,3,6-trichlorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Nc1nc(N2CCN(Cc3c(Cl)ccc(Cl)c3Cl)CC2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 2-(furan-2-yl)-5-[4-[(2,3,6-trichlorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is GGBYGAYZFPEHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N8O/c20-12-3-4-13(21)15(22)11(12)10-28-5-7-29(8-6-28)18-25-17(23)30-19(26-18)24-16(27-30)14-2-1-9-31-14/h1-4,9H,5-8,10H2,(H2,23,24,25,26,27).
What are the key properties of 2-(furan-2-yl)-5-[4-[(2,3,6-trichlorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-(furan-2-yl)-5-[4-[(2,3,6-trichlorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 479.76 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[4-[(2,3,6-trichlorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 11213785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).