1H-inden-1-ide;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride

C20H15Cl2N3Zr — CID 87862671

IUPAC1H-inden-1-ide;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cnnc3)cc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C11H8N3.C9H7.2ClH.Zr/c1-2-4-10-6-11(5-9(10)3-1)14-7-12-13-8-14;1-2-5-9-7-3-6-8(9)4-1;;;/h1-8H;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyBZBLCBLQNDCDLV-UHFFFAOYSA-L
MW459.49 g/mol
LogP-1.30
Rot. Bonds1

About 1H-inden-1-ide;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride

1H-inden-1-ide;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride (PubChem CID 87862671) has the molecular formula C20H15Cl2N3Zr and a molecular weight of 459.49 g/mol. Its IUPAC name is 1H-inden-1-ide;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride.

Molecular Properties

Compound Name1H-inden-1-ide;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride
PubChem CID87862671
Molecular FormulaC20H15Cl2N3Zr
Molecular Weight459.49 g/mol
Exact Mass456.97
IUPAC Name1H-inden-1-ide;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cnnc3)cc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/C11H8N3.C9H7.2ClH.Zr/c1-2-4-10-6-11(5-9(10)3-1)14-7-12-13-8-14;1-2-5-9-7-3-6-8(9)4-1;;;/h1-8H;1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyBZBLCBLQNDCDLV-UHFFFAOYSA-L
XLogP-1.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1H-inden-1-ide;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1H-inden-1-ide;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride?
The IUPAC name of 1H-inden-1-ide;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride (CID 87862671) is 1H-inden-1-ide;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride.
What is the SMILES notation for 1H-inden-1-ide;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride?
The canonical SMILES for 1H-inden-1-ide;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride is [Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cnnc3)cc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of 1H-inden-1-ide;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride?
The InChIKey is BZBLCBLQNDCDLV-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H8N3.C9H7.2ClH.Zr/c1-2-4-10-6-11(5-9(10)3-1)14-7-12-13-8-14;1-2-5-9-7-3-6-8(9)4-1;;;/h1-8H;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1H-inden-1-ide;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride?
1H-inden-1-ide;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride has a molecular weight of 459.49 g/mol, XLogP of -1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-inden-1-ide;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride is sourced from PubChem (CID 87862671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).