8-(4,6-dichloro-1,3,5-triazin-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane;methane;3-oxa-8-azabicyclo[3.2.1]octane;2,4,6-trichloro-1,3,5-triazine

C19H25Cl5N8O2 — CID 164966691

IUPAC8-(4,6-dichloro-1,3,5-triazin-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane;methane;3-oxa-8-azabicyclo[3.2.1]octane;2,4,6-trichloro-1,3,5-triazine
SMILESC.C1CC2COCC1N2.Clc1nc(Cl)nc(Cl)n1.Clc1nc(Cl)nc(N2C3CCC2COC3)n1
InChIInChI=1S/C9H10Cl2N4O.C6H11NO.C3Cl3N3.CH4/c10-7-12-8(11)14-9(13-7)15-5-1-2-6(15)4-16-3-5;1-2-6-4-8-3-5(1)7-6;4-1-7-2(5)9-3(6)8-1;/h5-6H,1-4H2;5-7H,1-4H2;;1H4
InChIKeyCOPBDGBTRVOSCG-UHFFFAOYSA-N
MW574.73 g/mol
LogP4.15
Rot. Bonds1

About 8-(4,6-dichloro-1,3,5-triazin-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane;methane;3-oxa-8-azabicyclo[3.2.1]octane;2,4,6-trichloro-1,3,5-triazine

8-(4,6-dichloro-1,3,5-triazin-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane;methane;3-oxa-8-azabicyclo[3.2.1]octane;2,4,6-trichloro-1,3,5-triazine (PubChem CID 164966691) has the molecular formula C19H25Cl5N8O2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 8-(4,6-dichloro-1,3,5-triazin-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane;methane;3-oxa-8-azabicyclo[3.2.1]octane;2,4,6-trichloro-1,3,5-triazine.

Molecular Properties

Compound Name8-(4,6-dichloro-1,3,5-triazin-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane;methane;3-oxa-8-azabicyclo[3.2.1]octane;2,4,6-trichloro-1,3,5-triazine
PubChem CID164966691
Molecular FormulaC19H25Cl5N8O2
Molecular Weight574.73 g/mol
Exact Mass572.05
IUPAC Name8-(4,6-dichloro-1,3,5-triazin-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane;methane;3-oxa-8-azabicyclo[3.2.1]octane;2,4,6-trichloro-1,3,5-triazine
SMILESC.C1CC2COCC1N2.Clc1nc(Cl)nc(Cl)n1.Clc1nc(Cl)nc(N2C3CCC2COC3)n1
InChIInChI=1S/C9H10Cl2N4O.C6H11NO.C3Cl3N3.CH4/c10-7-12-8(11)14-9(13-7)15-5-1-2-6(15)4-16-3-5;1-2-6-4-8-3-5(1)7-6;4-1-7-2(5)9-3(6)8-1;/h5-6H,1-4H2;5-7H,1-4H2;;1H4
InChIKeyCOPBDGBTRVOSCG-UHFFFAOYSA-N
XLogP4.15
TPSA111.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.73
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 8-(4,6-dichloro-1,3,5-triazin-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane;methane;3-oxa-8-azabicyclo[3.2.1]octane;2,4,6-trichloro-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4,6-dichloro-1,3,5-triazin-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane;methane;3-oxa-8-azabicyclo[3.2.1]octane;2,4,6-trichloro-1,3,5-triazine?
The IUPAC name of 8-(4,6-dichloro-1,3,5-triazin-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane;methane;3-oxa-8-azabicyclo[3.2.1]octane;2,4,6-trichloro-1,3,5-triazine (CID 164966691) is 8-(4,6-dichloro-1,3,5-triazin-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane;methane;3-oxa-8-azabicyclo[3.2.1]octane;2,4,6-trichloro-1,3,5-triazine.
What is the SMILES notation for 8-(4,6-dichloro-1,3,5-triazin-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane;methane;3-oxa-8-azabicyclo[3.2.1]octane;2,4,6-trichloro-1,3,5-triazine?
The canonical SMILES for 8-(4,6-dichloro-1,3,5-triazin-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane;methane;3-oxa-8-azabicyclo[3.2.1]octane;2,4,6-trichloro-1,3,5-triazine is C.C1CC2COCC1N2.Clc1nc(Cl)nc(Cl)n1.Clc1nc(Cl)nc(N2C3CCC2COC3)n1.
What is the InChIKey of 8-(4,6-dichloro-1,3,5-triazin-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane;methane;3-oxa-8-azabicyclo[3.2.1]octane;2,4,6-trichloro-1,3,5-triazine?
The InChIKey is COPBDGBTRVOSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N4O.C6H11NO.C3Cl3N3.CH4/c10-7-12-8(11)14-9(13-7)15-5-1-2-6(15)4-16-3-5;1-2-6-4-8-3-5(1)7-6;4-1-7-2(5)9-3(6)8-1;/h5-6H,1-4H2;5-7H,1-4H2;;1H4.
What are the key properties of 8-(4,6-dichloro-1,3,5-triazin-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane;methane;3-oxa-8-azabicyclo[3.2.1]octane;2,4,6-trichloro-1,3,5-triazine?
8-(4,6-dichloro-1,3,5-triazin-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane;methane;3-oxa-8-azabicyclo[3.2.1]octane;2,4,6-trichloro-1,3,5-triazine has a molecular weight of 574.73 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,6-dichloro-1,3,5-triazin-2-yl)-3-oxa-8-azabicyclo[3.2.1]octane;methane;3-oxa-8-azabicyclo[3.2.1]octane;2,4,6-trichloro-1,3,5-triazine is sourced from PubChem (CID 164966691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).