magnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate

C35H38Br2MgN6O5 — CID 161191565

IUPACmagnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
SMILESBrCCCCBr.COC(=O)c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.O=c1[nH]c(-c2ccc(C3(O)CCCC3)cc2)nn2cccc12.[H-].[H-].[Mg+2]
InChIInChI=1S/C17H17N3O2.C14H11N3O3.C4H8Br2.Mg.2H/c21-16-14-4-3-11-20(14)19-15(18-16)12-5-7-13(8-6-12)17(22)9-1-2-10-17;1-20-14(19)10-6-4-9(5-7-10)12-15-13(18)11-3-2-8-17(11)16-12;5-3-1-2-4-6;;;/h3-8,11,22H,1-2,9-10H2,(H,18,19,21);2-8H,1H3,(H,15,16,18);1-4H2;;;/q;;;+2;2*-1
InChIKeyAEIHUYSJIGUUKP-UHFFFAOYSA-N
MW806.84 g/mol
LogP6.33
Rot. Bonds7

About magnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate

magnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate (PubChem CID 161191565) has the molecular formula C35H38Br2MgN6O5 and a molecular weight of 806.84 g/mol. Its IUPAC name is magnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate.

Molecular Properties

Compound Namemagnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
PubChem CID161191565
Molecular FormulaC35H38Br2MgN6O5
Molecular Weight806.84 g/mol
Exact Mass804.11
IUPAC Namemagnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
SMILESBrCCCCBr.COC(=O)c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.O=c1[nH]c(-c2ccc(C3(O)CCCC3)cc2)nn2cccc12.[H-].[H-].[Mg+2]
InChIInChI=1S/C17H17N3O2.C14H11N3O3.C4H8Br2.Mg.2H/c21-16-14-4-3-11-20(14)19-15(18-16)12-5-7-13(8-6-12)17(22)9-1-2-10-17;1-20-14(19)10-6-4-9(5-7-10)12-15-13(18)11-3-2-8-17(11)16-12;5-3-1-2-4-6;;;/h3-8,11,22H,1-2,9-10H2,(H,18,19,21);2-8H,1H3,(H,15,16,18);1-4H2;;;/q;;;+2;2*-1
InChIKeyAEIHUYSJIGUUKP-UHFFFAOYSA-N
XLogP6.33
TPSA146.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.84
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze magnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate with MolForge

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Related Compounds

zinc;2-hydroperoxy-2-methylpropane;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-hydroxypropan-2-yl)phenyl]-7-(trifluoromethyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(trifluoromethanesulfinate)
CID 157287860
2-[4-(1-hydroxy-cyclopentyl)-phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136262717
ethane-1,2-diol;2-[4-[2-(2-hydroxyethoxy)propan-2-yl]phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 157890322
magnesium;1,4-dibromobutane;7-fluoro-3-[4-(1-hydroxycyclopentyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate
CID 158008546
2-(4-bromophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
CID 158214590
magnesium;3-(4-bromophenyl)-2H-pyrrolo[1,2-a]pyrazin-1-one;carbanide;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methyl 4-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate;chloride
CID 158267865
magnesium;carbanide;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate;oxolane;trichlorocerium;chloride
CID 160249183

Frequently Asked Questions

What is the IUPAC name of magnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
The IUPAC name of magnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate (CID 161191565) is magnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate.
What is the SMILES notation for magnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
The canonical SMILES for magnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate is BrCCCCBr.COC(=O)c1ccc(-c2nn3cccc3c(=O)[nH]2)cc1.O=c1[nH]c(-c2ccc(C3(O)CCCC3)cc2)nn2cccc12.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
The InChIKey is AEIHUYSJIGUUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2.C14H11N3O3.C4H8Br2.Mg.2H/c21-16-14-4-3-11-20(14)19-15(18-16)12-5-7-13(8-6-12)17(22)9-1-2-10-17;1-20-14(19)10-6-4-9(5-7-10)12-15-13(18)11-3-2-8-17(11)16-12;5-3-1-2-4-6;;;/h3-8,11,22H,1-2,9-10H2,(H,18,19,21);2-8H,1H3,(H,15,16,18);1-4H2;;;/q;;;+2;2*-1.
What are the key properties of magnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate?
magnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate has a molecular weight of 806.84 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate is sourced from PubChem (CID 161191565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).