magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride

C15H20ClMgN3 — CID 58163012

IUPACmagnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride
SMILESCc1cc[c-]c(-c2nc(CC(C)(C)C)n(C)n2)c1.[Cl-].[Mg+2]
InChIInChI=1S/C15H20N3.ClH.Mg/c1-11-7-6-8-12(9-11)14-16-13(18(5)17-14)10-15(2,3)4;;/h6-7,9H,10H2,1-5H3;1H;/q-1;;+2/p-1
InChIKeyLYTOLGGFPVPPEU-UHFFFAOYSA-M
MW302.10 g/mol
LogP-0.20
Rot. Bonds2

About magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride

magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride (PubChem CID 58163012) has the molecular formula C15H20ClMgN3 and a molecular weight of 302.10 g/mol. Its IUPAC name is magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride.

Molecular Properties

Compound Namemagnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride
PubChem CID58163012
Molecular FormulaC15H20ClMgN3
Molecular Weight302.10 g/mol
Exact Mass301.12
IUPAC Namemagnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride
SMILESCc1cc[c-]c(-c2nc(CC(C)(C)C)n(C)n2)c1.[Cl-].[Mg+2]
InChIInChI=1S/C15H20N3.ClH.Mg/c1-11-7-6-8-12(9-11)14-16-13(18(5)17-14)10-15(2,3)4;;/h6-7,9H,10H2,1-5H3;1H;/q-1;;+2/p-1
InChIKeyLYTOLGGFPVPPEU-UHFFFAOYSA-M
XLogP-0.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.10
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridine
CID 10867177
5-(2,2-Dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium
CID 58162148
3-(2,4-Difluorobenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1-methyl-1,2,4-triazole;iridium
CID 58162213
Chlorozinc(1+);1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162866
Lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162940
Lawrencium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 70917337
3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 90305220
2,8,8-Trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine
CID 91297419
5-Buta-1,3-dien-2-yl-1-methyl-3-propyl-1,2,4-triazole
CID 126581046
1-methyl-5-[(3E,5Z)-2-methylocta-1,3,5-trien-3-yl]-1,2,4-triazole
CID 129215715
3-Buta-1,3-dien-2-yl-1-methyl-5-propyl-1,2,4-triazole
CID 134301728
5-Cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole
CID 141302367

Frequently Asked Questions

What is the IUPAC name of magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride?
The IUPAC name of magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride (CID 58163012) is magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride.
What is the SMILES notation for magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride?
The canonical SMILES for magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride is Cc1cc[c-]c(-c2nc(CC(C)(C)C)n(C)n2)c1.[Cl-].[Mg+2].
What is the InChIKey of magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride?
The InChIKey is LYTOLGGFPVPPEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20N3.ClH.Mg/c1-11-7-6-8-12(9-11)14-16-13(18(5)17-14)10-15(2,3)4;;/h6-7,9H,10H2,1-5H3;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride?
magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride has a molecular weight of 302.10 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride is sourced from PubChem (CID 58163012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).