1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-cyclopenta-1,3-dien-1-ylethanol;cyclopenta-1,3-diene;iron(2+)

C21H20BrFeN3O — CID 139220274

IUPAC1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-cyclopenta-1,3-dien-1-ylethanol;cyclopenta-1,3-diene;iron(2+)
SMILESCC(O)(c1ccc[cH-]1)c1cn(Cc2ccc(Br)cc2)nn1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C16H15BrN3O.C5H5.Fe/c1-16(21,13-4-2-3-5-13)15-11-20(19-18-15)10-12-6-8-14(17)9-7-12;1-2-4-5-3-1;/h2-9,11,21H,10H2,1H3;1-5H;/q2*-1;+2
InChIKeyMGNSMODEDRQNBN-UHFFFAOYSA-N
MW466.16 g/mol
LogP4.47
Rot. Bonds4

About 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-cyclopenta-1,3-dien-1-ylethanol;cyclopenta-1,3-diene;iron(2+)

1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-cyclopenta-1,3-dien-1-ylethanol;cyclopenta-1,3-diene;iron(2+) (PubChem CID 139220274) has the molecular formula C21H20BrFeN3O and a molecular weight of 466.16 g/mol. Its IUPAC name is 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-cyclopenta-1,3-dien-1-ylethanol;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Name1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-cyclopenta-1,3-dien-1-ylethanol;cyclopenta-1,3-diene;iron(2+)
PubChem CID139220274
Molecular FormulaC21H20BrFeN3O
Molecular Weight466.16 g/mol
Exact Mass465.01
IUPAC Name1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-cyclopenta-1,3-dien-1-ylethanol;cyclopenta-1,3-diene;iron(2+)
SMILESCC(O)(c1ccc[cH-]1)c1cn(Cc2ccc(Br)cc2)nn1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C16H15BrN3O.C5H5.Fe/c1-16(21,13-4-2-3-5-13)15-11-20(19-18-15)10-12-6-8-14(17)9-7-12;1-2-4-5-3-1;/h2-9,11,21H,10H2,1H3;1-5H;/q2*-1;+2
InChIKeyMGNSMODEDRQNBN-UHFFFAOYSA-N
XLogP4.47
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.16
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-cyclopenta-1,3-dien-1-ylethanol;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-cyclopenta-1,3-dien-1-ylethanol;cyclopenta-1,3-diene;iron(2+) (CID 139220274) is 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-cyclopenta-1,3-dien-1-ylethanol;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-cyclopenta-1,3-dien-1-ylethanol;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-cyclopenta-1,3-dien-1-ylethanol;cyclopenta-1,3-diene;iron(2+) is CC(O)(c1ccc[cH-]1)c1cn(Cc2ccc(Br)cc2)nn1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-cyclopenta-1,3-dien-1-ylethanol;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is MGNSMODEDRQNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN3O.C5H5.Fe/c1-16(21,13-4-2-3-5-13)15-11-20(19-18-15)10-12-6-8-14(17)9-7-12;1-2-4-5-3-1;/h2-9,11,21H,10H2,1H3;1-5H;/q2*-1;+2.
What are the key properties of 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-cyclopenta-1,3-dien-1-ylethanol;cyclopenta-1,3-diene;iron(2+)?
1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-cyclopenta-1,3-dien-1-ylethanol;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 466.16 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-cyclopenta-1,3-dien-1-ylethanol;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 139220274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).