4-(1H-inden-1-id-2-yl)-1,2,4-triazole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride

C19H19Cl2N3Zr — CID 87862673

IUPAC4-(1H-inden-1-id-2-yl)-1,2,4-triazole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cnnc3)cc2c1
InChIInChI=1S/C11H8N3.C8H11.2ClH.Zr/c1-2-4-10-6-11(5-9(10)3-1)14-7-12-13-8-14;1-2-5-8-6-3-4-7-8;;;/h1-8H;3,6H,2,4-5H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyALDNYUOMZFTRGI-UHFFFAOYSA-L
MW451.51 g/mol
LogP-1.38
Rot. Bonds3

About 4-(1H-inden-1-id-2-yl)-1,2,4-triazole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride

4-(1H-inden-1-id-2-yl)-1,2,4-triazole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 87862673) has the molecular formula C19H19Cl2N3Zr and a molecular weight of 451.51 g/mol. Its IUPAC name is 4-(1H-inden-1-id-2-yl)-1,2,4-triazole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

Compound Name4-(1H-inden-1-id-2-yl)-1,2,4-triazole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride
PubChem CID87862673
Molecular FormulaC19H19Cl2N3Zr
Molecular Weight451.51 g/mol
Exact Mass449.00
IUPAC Name4-(1H-inden-1-id-2-yl)-1,2,4-triazole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cnnc3)cc2c1
InChIInChI=1S/C11H8N3.C8H11.2ClH.Zr/c1-2-4-10-6-11(5-9(10)3-1)14-7-12-13-8-14;1-2-5-8-6-3-4-7-8;;;/h1-8H;3,6H,2,4-5H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyALDNYUOMZFTRGI-UHFFFAOYSA-L
XLogP-1.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 5-1.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1H-inden-1-id-2-yl)-1,2,4-triazole;2-propylcyclopenta-1,3-diene;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

Related Compounds

4-(2'-ethylbiphenyl-3-yl)-4H-1,2,4-triazole
CID 56705969
5-(1,2,4-triazol-4-yl)-2,3-dihydro-1H-inden-2-amine
CID 21837511
5-(1,2,4-triazol-4-yl)-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 21837538
4-(4-Ethylphenyl)-1,2,4-triazole
CID 22390723
4-Naphthalen-1-yl-1,2,4-triazole
CID 45071966
4-(4-Methyl-3-propan-2-ylphenyl)-1,2,4-triazole
CID 68011317
4-Naphthalen-2-yl-1,2,4-triazole
CID 68400262
4-(3,4-Dimethylphenyl)-1,2,4-triazole
CID 68400265
1H-inden-1-ide;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride
CID 87862671
1-(1H-inden-1-id-2-yl)tetrazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 87862675
2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride
CID 87862678
cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-1,2,4-triazole;titanium(4+);dichloride
CID 87862680

Frequently Asked Questions

What is the IUPAC name of 4-(1H-inden-1-id-2-yl)-1,2,4-triazole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The IUPAC name of 4-(1H-inden-1-id-2-yl)-1,2,4-triazole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride (CID 87862673) is 4-(1H-inden-1-id-2-yl)-1,2,4-triazole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride.
What is the SMILES notation for 4-(1H-inden-1-id-2-yl)-1,2,4-triazole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The canonical SMILES for 4-(1H-inden-1-id-2-yl)-1,2,4-triazole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride is CCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cnnc3)cc2c1.
What is the InChIKey of 4-(1H-inden-1-id-2-yl)-1,2,4-triazole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The InChIKey is ALDNYUOMZFTRGI-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H8N3.C8H11.2ClH.Zr/c1-2-4-10-6-11(5-9(10)3-1)14-7-12-13-8-14;1-2-5-8-6-3-4-7-8;;;/h1-8H;3,6H,2,4-5H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 4-(1H-inden-1-id-2-yl)-1,2,4-triazole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride?
4-(1H-inden-1-id-2-yl)-1,2,4-triazole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 451.51 g/mol, XLogP of -1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-inden-1-id-2-yl)-1,2,4-triazole;2-propylcyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 87862673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).