magnesium;methylbenzene;5-(4-methylphenyl)-3-methylsulfanyl-2,5-dihydro-1,2,4-triazine;5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine;3-methylsulfanyl-1,2,4-triazine;bromide

C33H36BrMgN9S3 — CID 158144812

IUPACmagnesium;methylbenzene;5-(4-methylphenyl)-3-methylsulfanyl-2,5-dihydro-1,2,4-triazine;5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine;3-methylsulfanyl-1,2,4-triazine;bromide
SMILESCSC1=NC(c2ccc(C)cc2)C=NN1.CSc1nccnn1.CSc1nncc(-c2ccc(C)cc2)n1.Cc1cc[c-]cc1.[Br-].[Mg+2]
InChIInChI=1S/C11H13N3S.C11H11N3S.C7H7.C4H5N3S.BrH.Mg/c2*1-8-3-5-9(6-4-8)10-7-12-14-11(13-10)15-2;1-7-5-3-2-4-6-7;1-8-4-5-2-3-6-7-4;;/h3-7,10H,1-2H3,(H,13,14);3-7H,1-2H3;3-6H,1H3;2-3H,1H3;1H;/q;;-1;;;+2/p-1
InChIKeyMKECUYVUZADNMT-UHFFFAOYSA-M
MW759.12 g/mol
LogP3.92
Rot. Bonds4

About magnesium;methylbenzene;5-(4-methylphenyl)-3-methylsulfanyl-2,5-dihydro-1,2,4-triazine;5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine;3-methylsulfanyl-1,2,4-triazine;bromide

magnesium;methylbenzene;5-(4-methylphenyl)-3-methylsulfanyl-2,5-dihydro-1,2,4-triazine;5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine;3-methylsulfanyl-1,2,4-triazine;bromide (PubChem CID 158144812) has the molecular formula C33H36BrMgN9S3 and a molecular weight of 759.12 g/mol. Its IUPAC name is magnesium;methylbenzene;5-(4-methylphenyl)-3-methylsulfanyl-2,5-dihydro-1,2,4-triazine;5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine;3-methylsulfanyl-1,2,4-triazine;bromide.

Molecular Properties

Compound Namemagnesium;methylbenzene;5-(4-methylphenyl)-3-methylsulfanyl-2,5-dihydro-1,2,4-triazine;5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine;3-methylsulfanyl-1,2,4-triazine;bromide
PubChem CID158144812
Molecular FormulaC33H36BrMgN9S3
Molecular Weight759.12 g/mol
Exact Mass757.13
IUPAC Namemagnesium;methylbenzene;5-(4-methylphenyl)-3-methylsulfanyl-2,5-dihydro-1,2,4-triazine;5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine;3-methylsulfanyl-1,2,4-triazine;bromide
SMILESCSC1=NC(c2ccc(C)cc2)C=NN1.CSc1nccnn1.CSc1nncc(-c2ccc(C)cc2)n1.Cc1cc[c-]cc1.[Br-].[Mg+2]
InChIInChI=1S/C11H13N3S.C11H11N3S.C7H7.C4H5N3S.BrH.Mg/c2*1-8-3-5-9(6-4-8)10-7-12-14-11(13-10)15-2;1-7-5-3-2-4-6-7;1-8-4-5-2-3-6-7-4;;/h3-7,10H,1-2H3,(H,13,14);3-7H,1-2H3;3-6H,1H3;2-3H,1H3;1H;/q;;-1;;;+2/p-1
InChIKeyMKECUYVUZADNMT-UHFFFAOYSA-M
XLogP3.92
TPSA114.09 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.12
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze magnesium;methylbenzene;5-(4-methylphenyl)-3-methylsulfanyl-2,5-dihydro-1,2,4-triazine;5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine;3-methylsulfanyl-1,2,4-triazine;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;methylbenzene;5-(4-methylphenyl)-3-methylsulfanyl-2,5-dihydro-1,2,4-triazine;5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine;3-methylsulfanyl-1,2,4-triazine;bromide?
The IUPAC name of magnesium;methylbenzene;5-(4-methylphenyl)-3-methylsulfanyl-2,5-dihydro-1,2,4-triazine;5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine;3-methylsulfanyl-1,2,4-triazine;bromide (CID 158144812) is magnesium;methylbenzene;5-(4-methylphenyl)-3-methylsulfanyl-2,5-dihydro-1,2,4-triazine;5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine;3-methylsulfanyl-1,2,4-triazine;bromide.
What is the SMILES notation for magnesium;methylbenzene;5-(4-methylphenyl)-3-methylsulfanyl-2,5-dihydro-1,2,4-triazine;5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine;3-methylsulfanyl-1,2,4-triazine;bromide?
The canonical SMILES for magnesium;methylbenzene;5-(4-methylphenyl)-3-methylsulfanyl-2,5-dihydro-1,2,4-triazine;5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine;3-methylsulfanyl-1,2,4-triazine;bromide is CSC1=NC(c2ccc(C)cc2)C=NN1.CSc1nccnn1.CSc1nncc(-c2ccc(C)cc2)n1.Cc1cc[c-]cc1.[Br-].[Mg+2].
What is the InChIKey of magnesium;methylbenzene;5-(4-methylphenyl)-3-methylsulfanyl-2,5-dihydro-1,2,4-triazine;5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine;3-methylsulfanyl-1,2,4-triazine;bromide?
The InChIKey is MKECUYVUZADNMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13N3S.C11H11N3S.C7H7.C4H5N3S.BrH.Mg/c2*1-8-3-5-9(6-4-8)10-7-12-14-11(13-10)15-2;1-7-5-3-2-4-6-7;1-8-4-5-2-3-6-7-4;;/h3-7,10H,1-2H3,(H,13,14);3-7H,1-2H3;3-6H,1H3;2-3H,1H3;1H;/q;;-1;;;+2/p-1.
What are the key properties of magnesium;methylbenzene;5-(4-methylphenyl)-3-methylsulfanyl-2,5-dihydro-1,2,4-triazine;5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine;3-methylsulfanyl-1,2,4-triazine;bromide?
magnesium;methylbenzene;5-(4-methylphenyl)-3-methylsulfanyl-2,5-dihydro-1,2,4-triazine;5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine;3-methylsulfanyl-1,2,4-triazine;bromide has a molecular weight of 759.12 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;methylbenzene;5-(4-methylphenyl)-3-methylsulfanyl-2,5-dihydro-1,2,4-triazine;5-(4-methylphenyl)-3-methylsulfanyl-1,2,4-triazine;3-methylsulfanyl-1,2,4-triazine;bromide is sourced from PubChem (CID 158144812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).