[(1-benzyl-5-phenyltriazol-4-yl)-ethoxymethylidene]tungsten;carbon monoxide

C23H17N3O6W — CID 135004178

IUPAC[(1-benzyl-5-phenyltriazol-4-yl)-ethoxymethylidene]tungsten;carbon monoxide
SMILESCCOC(=[W])c1nnn(Cc2ccccc2)c1-c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C18H17N3O.5CO.W/c1-2-22-14-17-18(16-11-7-4-8-12-16)21(20-19-17)13-15-9-5-3-6-10-15;5*1-2;/h3-12H,2,13H2,1H3;;;;;;
InChIKeyOHUBKDAVXJGHSH-UHFFFAOYSA-N
MW615.24 g/mol
LogP2.87
Rot. Bonds6

About [(1-benzyl-5-phenyltriazol-4-yl)-ethoxymethylidene]tungsten;carbon monoxide

[(1-benzyl-5-phenyltriazol-4-yl)-ethoxymethylidene]tungsten;carbon monoxide (PubChem CID 135004178) has the molecular formula C23H17N3O6W and a molecular weight of 615.24 g/mol. Its IUPAC name is [(1-benzyl-5-phenyltriazol-4-yl)-ethoxymethylidene]tungsten;carbon monoxide.

Molecular Properties

Compound Name[(1-benzyl-5-phenyltriazol-4-yl)-ethoxymethylidene]tungsten;carbon monoxide
PubChem CID135004178
Molecular FormulaC23H17N3O6W
Molecular Weight615.24 g/mol
Exact Mass615.06
IUPAC Name[(1-benzyl-5-phenyltriazol-4-yl)-ethoxymethylidene]tungsten;carbon monoxide
SMILESCCOC(=[W])c1nnn(Cc2ccccc2)c1-c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C18H17N3O.5CO.W/c1-2-22-14-17-18(16-11-7-4-8-12-16)21(20-19-17)13-15-9-5-3-6-10-15;5*1-2;/h3-12H,2,13H2,1H3;;;;;;
InChIKeyOHUBKDAVXJGHSH-UHFFFAOYSA-N
XLogP2.87
TPSA139.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.24
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1-benzyl-5-phenyltriazol-4-yl)-ethoxymethylidene]tungsten;carbon monoxide?
The IUPAC name of [(1-benzyl-5-phenyltriazol-4-yl)-ethoxymethylidene]tungsten;carbon monoxide (CID 135004178) is [(1-benzyl-5-phenyltriazol-4-yl)-ethoxymethylidene]tungsten;carbon monoxide.
What is the SMILES notation for [(1-benzyl-5-phenyltriazol-4-yl)-ethoxymethylidene]tungsten;carbon monoxide?
The canonical SMILES for [(1-benzyl-5-phenyltriazol-4-yl)-ethoxymethylidene]tungsten;carbon monoxide is CCOC(=[W])c1nnn(Cc2ccccc2)c1-c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].
What is the InChIKey of [(1-benzyl-5-phenyltriazol-4-yl)-ethoxymethylidene]tungsten;carbon monoxide?
The InChIKey is OHUBKDAVXJGHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O.5CO.W/c1-2-22-14-17-18(16-11-7-4-8-12-16)21(20-19-17)13-15-9-5-3-6-10-15;5*1-2;/h3-12H,2,13H2,1H3;;;;;;.
What are the key properties of [(1-benzyl-5-phenyltriazol-4-yl)-ethoxymethylidene]tungsten;carbon monoxide?
[(1-benzyl-5-phenyltriazol-4-yl)-ethoxymethylidene]tungsten;carbon monoxide has a molecular weight of 615.24 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-benzyl-5-phenyltriazol-4-yl)-ethoxymethylidene]tungsten;carbon monoxide is sourced from PubChem (CID 135004178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).