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

C16H13Cl2N3Ti — CID 87862725

IUPACcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;titanium(4+);dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3cncn3)cc2c1
InChIInChI=1S/C11H8N3.C5H5.2ClH.Ti/c1-2-4-10-6-11(5-9(10)3-1)14-8-12-7-13-14;1-2-4-5-3-1;;;/h1-8H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyRTGMKQCQAOQGJZ-UHFFFAOYSA-L
MW366.07 g/mol
LogP-2.55
Rot. Bonds1

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

cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;titanium(4+);dichloride (PubChem CID 87862725) has the molecular formula C16H13Cl2N3Ti and a molecular weight of 366.07 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;titanium(4+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;titanium(4+);dichloride
PubChem CID87862725
Molecular FormulaC16H13Cl2N3Ti
Molecular Weight366.07 g/mol
Exact Mass365.00
IUPAC Namecyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;titanium(4+);dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3cncn3)cc2c1
InChIInChI=1S/C11H8N3.C5H5.2ClH.Ti/c1-2-4-10-6-11(5-9(10)3-1)14-8-12-7-13-14;1-2-4-5-3-1;;;/h1-8H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyRTGMKQCQAOQGJZ-UHFFFAOYSA-L
XLogP-2.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.07
LogP ≤ 5-2.55
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 cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;titanium(4+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;titanium(4+);dichloride (CID 87862725) is cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;titanium(4+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;titanium(4+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;titanium(4+);dichloride is [C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4].c1ccc2[cH-]c(-n3cncn3)cc2c1.
What is the InChIKey of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;titanium(4+);dichloride?
The InChIKey is RTGMKQCQAOQGJZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H8N3.C5H5.2ClH.Ti/c1-2-4-10-6-11(5-9(10)3-1)14-8-12-7-13-14;1-2-4-5-3-1;;;/h1-8H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;titanium(4+);dichloride?
cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;titanium(4+);dichloride has a molecular weight of 366.07 g/mol, XLogP of -2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;titanium(4+);dichloride is sourced from PubChem (CID 87862725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).