6-(3,6-dichloro-1,2,4-triazin-5-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

C12H17Cl2N5 — CID 81200530

IUPAC6-(3,6-dichloro-1,2,4-triazin-5-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1CCCC2CN(c3nc(Cl)nnc3Cl)CCC21
InChIInChI=1S/C12H17Cl2N5/c1-18-5-2-3-8-7-19(6-4-9(8)18)11-10(13)16-17-12(14)15-11/h8-9H,2-7H2,1H3
InChIKeyLBXUULRFAFXYCL-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.10
Rot. Bonds1

About 6-(3,6-dichloro-1,2,4-triazin-5-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

6-(3,6-dichloro-1,2,4-triazin-5-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (PubChem CID 81200530) has the molecular formula C12H17Cl2N5 and a molecular weight of 302.21 g/mol. Its IUPAC name is 6-(3,6-dichloro-1,2,4-triazin-5-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.

Molecular Properties

Compound Name6-(3,6-dichloro-1,2,4-triazin-5-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
PubChem CID81200530
Molecular FormulaC12H17Cl2N5
Molecular Weight302.21 g/mol
Exact Mass301.09
IUPAC Name6-(3,6-dichloro-1,2,4-triazin-5-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1CCCC2CN(c3nc(Cl)nnc3Cl)CCC21
InChIInChI=1S/C12H17Cl2N5/c1-18-5-2-3-8-7-19(6-4-9(8)18)11-10(13)16-17-12(14)15-11/h8-9H,2-7H2,1H3
InChIKeyLBXUULRFAFXYCL-UHFFFAOYSA-N
XLogP2.10
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,6-dichloro-1,2,4-triazin-5-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The IUPAC name of 6-(3,6-dichloro-1,2,4-triazin-5-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (CID 81200530) is 6-(3,6-dichloro-1,2,4-triazin-5-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.
What is the SMILES notation for 6-(3,6-dichloro-1,2,4-triazin-5-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The canonical SMILES for 6-(3,6-dichloro-1,2,4-triazin-5-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is CN1CCCC2CN(c3nc(Cl)nnc3Cl)CCC21.
What is the InChIKey of 6-(3,6-dichloro-1,2,4-triazin-5-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The InChIKey is LBXUULRFAFXYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N5/c1-18-5-2-3-8-7-19(6-4-9(8)18)11-10(13)16-17-12(14)15-11/h8-9H,2-7H2,1H3.
What are the key properties of 6-(3,6-dichloro-1,2,4-triazin-5-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
6-(3,6-dichloro-1,2,4-triazin-5-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine has a molecular weight of 302.21 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6-dichloro-1,2,4-triazin-5-yl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is sourced from PubChem (CID 81200530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).