carbon monoxide;[[1-[(4-cyanophenyl)methyl]-5-(4-methylphenyl)triazol-4-yl]-ethoxymethylidene]tungsten

C25H18N4O6W — CID 135004198

IUPACcarbon monoxide;[[1-[(4-cyanophenyl)methyl]-5-(4-methylphenyl)triazol-4-yl]-ethoxymethylidene]tungsten
SMILESCCOC(=[W])c1nnn(Cc2ccc(C#N)cc2)c1-c1ccc(C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C20H18N4O.5CO.W/c1-3-25-14-19-20(18-10-4-15(2)5-11-18)24(23-22-19)13-17-8-6-16(12-21)7-9-17;5*1-2;/h4-11H,3,13H2,1-2H3;;;;;;
InChIKeyJPJYOFWZDAHRPU-UHFFFAOYSA-N
MW654.28 g/mol
LogP3.05
Rot. Bonds6

About carbon monoxide;[[1-[(4-cyanophenyl)methyl]-5-(4-methylphenyl)triazol-4-yl]-ethoxymethylidene]tungsten

carbon monoxide;[[1-[(4-cyanophenyl)methyl]-5-(4-methylphenyl)triazol-4-yl]-ethoxymethylidene]tungsten (PubChem CID 135004198) has the molecular formula C25H18N4O6W and a molecular weight of 654.28 g/mol. Its IUPAC name is carbon monoxide;[[1-[(4-cyanophenyl)methyl]-5-(4-methylphenyl)triazol-4-yl]-ethoxymethylidene]tungsten.

Molecular Properties

Compound Namecarbon monoxide;[[1-[(4-cyanophenyl)methyl]-5-(4-methylphenyl)triazol-4-yl]-ethoxymethylidene]tungsten
PubChem CID135004198
Molecular FormulaC25H18N4O6W
Molecular Weight654.28 g/mol
Exact Mass654.07
IUPAC Namecarbon monoxide;[[1-[(4-cyanophenyl)methyl]-5-(4-methylphenyl)triazol-4-yl]-ethoxymethylidene]tungsten
SMILESCCOC(=[W])c1nnn(Cc2ccc(C#N)cc2)c1-c1ccc(C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C20H18N4O.5CO.W/c1-3-25-14-19-20(18-10-4-15(2)5-11-18)24(23-22-19)13-17-8-6-16(12-21)7-9-17;5*1-2;/h4-11H,3,13H2,1-2H3;;;;;;
InChIKeyJPJYOFWZDAHRPU-UHFFFAOYSA-N
XLogP3.05
TPSA163.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

carbon monoxide;[[1-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]-ethoxymethylidene]tungsten
CID 135003481
1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile
CID 94943213
5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943181
4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]benzonitrile
CID 134083964
ethyl 5-amino-1-[(4-cyanophenyl)methyl]imidazole-4-carboxylate
CID 62268800
1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid
CID 114985462
4-[(5-methyltetrazol-2-yl)methyl]benzonitrile
CID 142243582
1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82206322
[1-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methanol
CID 82203213
ethyl 5-[3-(4-cyanophenyl)cyclobutyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422824
[5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203283
5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
CID 94942437

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;[[1-[(4-cyanophenyl)methyl]-5-(4-methylphenyl)triazol-4-yl]-ethoxymethylidene]tungsten?
The IUPAC name of carbon monoxide;[[1-[(4-cyanophenyl)methyl]-5-(4-methylphenyl)triazol-4-yl]-ethoxymethylidene]tungsten (CID 135004198) is carbon monoxide;[[1-[(4-cyanophenyl)methyl]-5-(4-methylphenyl)triazol-4-yl]-ethoxymethylidene]tungsten.
What is the SMILES notation for carbon monoxide;[[1-[(4-cyanophenyl)methyl]-5-(4-methylphenyl)triazol-4-yl]-ethoxymethylidene]tungsten?
The canonical SMILES for carbon monoxide;[[1-[(4-cyanophenyl)methyl]-5-(4-methylphenyl)triazol-4-yl]-ethoxymethylidene]tungsten is CCOC(=[W])c1nnn(Cc2ccc(C#N)cc2)c1-c1ccc(C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].
What is the InChIKey of carbon monoxide;[[1-[(4-cyanophenyl)methyl]-5-(4-methylphenyl)triazol-4-yl]-ethoxymethylidene]tungsten?
The InChIKey is JPJYOFWZDAHRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O.5CO.W/c1-3-25-14-19-20(18-10-4-15(2)5-11-18)24(23-22-19)13-17-8-6-16(12-21)7-9-17;5*1-2;/h4-11H,3,13H2,1-2H3;;;;;;.
What are the key properties of carbon monoxide;[[1-[(4-cyanophenyl)methyl]-5-(4-methylphenyl)triazol-4-yl]-ethoxymethylidene]tungsten?
carbon monoxide;[[1-[(4-cyanophenyl)methyl]-5-(4-methylphenyl)triazol-4-yl]-ethoxymethylidene]tungsten has a molecular weight of 654.28 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;[[1-[(4-cyanophenyl)methyl]-5-(4-methylphenyl)triazol-4-yl]-ethoxymethylidene]tungsten is sourced from PubChem (CID 135004198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).