bis(4-(1H-inden-1-id-2-yl)-1,2,4-triazole);titanium(4+);dichloride

C22H16Cl2N6Ti — CID 87862790

IUPACbis(4-(1H-inden-1-id-2-yl)-1,2,4-triazole);titanium(4+);dichloride
SMILES[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3cnnc3)cc2c1.c1ccc2[cH-]c(-n3cnnc3)cc2c1
InChIInChI=1S/2C11H8N3.2ClH.Ti/c2*1-2-4-10-6-11(5-9(10)3-1)14-7-12-13-8-14;;;/h2*1-8H;2*1H;/q2*-1;;;+4/p-2
InChIKeyFBXILCPIPXOKQZ-UHFFFAOYSA-L
MW483.19 g/mol
LogP-1.72
Rot. Bonds2

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

bis(4-(1H-inden-1-id-2-yl)-1,2,4-triazole);titanium(4+);dichloride (PubChem CID 87862790) has the molecular formula C22H16Cl2N6Ti and a molecular weight of 483.19 g/mol. Its IUPAC name is bis(4-(1H-inden-1-id-2-yl)-1,2,4-triazole);titanium(4+);dichloride.

Molecular Properties

Compound Namebis(4-(1H-inden-1-id-2-yl)-1,2,4-triazole);titanium(4+);dichloride
PubChem CID87862790
Molecular FormulaC22H16Cl2N6Ti
Molecular Weight483.19 g/mol
Exact Mass482.03
IUPAC Namebis(4-(1H-inden-1-id-2-yl)-1,2,4-triazole);titanium(4+);dichloride
SMILES[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3cnnc3)cc2c1.c1ccc2[cH-]c(-n3cnnc3)cc2c1
InChIInChI=1S/2C11H8N3.2ClH.Ti/c2*1-2-4-10-6-11(5-9(10)3-1)14-7-12-13-8-14;;;/h2*1-8H;2*1H;/q2*-1;;;+4/p-2
InChIKeyFBXILCPIPXOKQZ-UHFFFAOYSA-L
XLogP-1.72
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.19
LogP ≤ 5-1.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 bis(4-(1H-inden-1-id-2-yl)-1,2,4-triazole);titanium(4+);dichloride?
The IUPAC name of bis(4-(1H-inden-1-id-2-yl)-1,2,4-triazole);titanium(4+);dichloride (CID 87862790) is bis(4-(1H-inden-1-id-2-yl)-1,2,4-triazole);titanium(4+);dichloride.
What is the SMILES notation for bis(4-(1H-inden-1-id-2-yl)-1,2,4-triazole);titanium(4+);dichloride?
The canonical SMILES for bis(4-(1H-inden-1-id-2-yl)-1,2,4-triazole);titanium(4+);dichloride is [Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3cnnc3)cc2c1.c1ccc2[cH-]c(-n3cnnc3)cc2c1.
What is the InChIKey of bis(4-(1H-inden-1-id-2-yl)-1,2,4-triazole);titanium(4+);dichloride?
The InChIKey is FBXILCPIPXOKQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H8N3.2ClH.Ti/c2*1-2-4-10-6-11(5-9(10)3-1)14-7-12-13-8-14;;;/h2*1-8H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(4-(1H-inden-1-id-2-yl)-1,2,4-triazole);titanium(4+);dichloride?
bis(4-(1H-inden-1-id-2-yl)-1,2,4-triazole);titanium(4+);dichloride has a molecular weight of 483.19 g/mol, XLogP of -1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(1H-inden-1-id-2-yl)-1,2,4-triazole);titanium(4+);dichloride is sourced from PubChem (CID 87862790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).