carbanide;1-methyl-4-phenyltriazole;zirconium(3+)

C11H14N3Zr — CID 58534805

IUPACcarbanide;1-methyl-4-phenyltriazole;zirconium(3+)
SMILESCn1cc(-c2[c-]cccc2)nn1.[CH3-].[CH3-].[Zr+3]
InChIInChI=1S/C9H8N3.2CH3.Zr/c1-12-7-9(10-11-12)8-5-3-2-4-6-8;;;/h2-5,7H,1H3;2*1H3;/q3*-1;+3
InChIKeyLOAMZYPZVPVHQM-UHFFFAOYSA-N
MW279.48 g/mol
LogP2.18
Rot. Bonds1

About carbanide;1-methyl-4-phenyltriazole;zirconium(3+)

carbanide;1-methyl-4-phenyltriazole;zirconium(3+) (PubChem CID 58534805) has the molecular formula C11H14N3Zr and a molecular weight of 279.48 g/mol. Its IUPAC name is carbanide;1-methyl-4-phenyltriazole;zirconium(3+).

Molecular Properties

Compound Namecarbanide;1-methyl-4-phenyltriazole;zirconium(3+)
PubChem CID58534805
Molecular FormulaC11H14N3Zr
Molecular Weight279.48 g/mol
Exact Mass278.02
IUPAC Namecarbanide;1-methyl-4-phenyltriazole;zirconium(3+)
SMILESCn1cc(-c2[c-]cccc2)nn1.[CH3-].[CH3-].[Zr+3]
InChIInChI=1S/C9H8N3.2CH3.Zr/c1-12-7-9(10-11-12)8-5-3-2-4-6-8;;;/h2-5,7H,1H3;2*1H3;/q3*-1;+3
InChIKeyLOAMZYPZVPVHQM-UHFFFAOYSA-N
XLogP2.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.48
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of carbanide;1-methyl-4-phenyltriazole;zirconium(3+)?
The IUPAC name of carbanide;1-methyl-4-phenyltriazole;zirconium(3+) (CID 58534805) is carbanide;1-methyl-4-phenyltriazole;zirconium(3+).
What is the SMILES notation for carbanide;1-methyl-4-phenyltriazole;zirconium(3+)?
The canonical SMILES for carbanide;1-methyl-4-phenyltriazole;zirconium(3+) is Cn1cc(-c2[c-]cccc2)nn1.[CH3-].[CH3-].[Zr+3].
What is the InChIKey of carbanide;1-methyl-4-phenyltriazole;zirconium(3+)?
The InChIKey is LOAMZYPZVPVHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N3.2CH3.Zr/c1-12-7-9(10-11-12)8-5-3-2-4-6-8;;;/h2-5,7H,1H3;2*1H3;/q3*-1;+3.
What are the key properties of carbanide;1-methyl-4-phenyltriazole;zirconium(3+)?
carbanide;1-methyl-4-phenyltriazole;zirconium(3+) has a molecular weight of 279.48 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1-methyl-4-phenyltriazole;zirconium(3+) is sourced from PubChem (CID 58534805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).