2-methoxybenzene-5-ide-1-carbaldehyde;2-phenyl-1,2,4-triazine-3,5-dione;tungsten(2+)

C17H13N3O4W — CID 20822967

IUPAC2-methoxybenzene-5-ide-1-carbaldehyde;2-phenyl-1,2,4-triazine-3,5-dione;tungsten(2+)
SMILESCOc1cc[c-]cc1C=O.O=c1cnn(-c2cc[c-]cc2)c(=O)[nH]1.[W+2]
InChIInChI=1S/C9H6N3O2.C8H7O2.W/c13-8-6-10-12(9(14)11-8)7-4-2-1-3-5-7;1-10-8-5-3-2-4-7(8)6-9;/h2-6H,(H,11,13,14);3-6H,1H3;/q2*-1;+2
InChIKeyRPOYMZBSWBDVCO-UHFFFAOYSA-N
MW507.15 g/mol
LogP1.03
Rot. Bonds3

About 2-methoxybenzene-5-ide-1-carbaldehyde;2-phenyl-1,2,4-triazine-3,5-dione;tungsten(2+)

2-methoxybenzene-5-ide-1-carbaldehyde;2-phenyl-1,2,4-triazine-3,5-dione;tungsten(2+) (PubChem CID 20822967) has the molecular formula C17H13N3O4W and a molecular weight of 507.15 g/mol. Its IUPAC name is 2-methoxybenzene-5-ide-1-carbaldehyde;2-phenyl-1,2,4-triazine-3,5-dione;tungsten(2+).

Molecular Properties

Compound Name2-methoxybenzene-5-ide-1-carbaldehyde;2-phenyl-1,2,4-triazine-3,5-dione;tungsten(2+)
PubChem CID20822967
Molecular FormulaC17H13N3O4W
Molecular Weight507.15 g/mol
Exact Mass507.04
IUPAC Name2-methoxybenzene-5-ide-1-carbaldehyde;2-phenyl-1,2,4-triazine-3,5-dione;tungsten(2+)
SMILESCOc1cc[c-]cc1C=O.O=c1cnn(-c2cc[c-]cc2)c(=O)[nH]1.[W+2]
InChIInChI=1S/C9H6N3O2.C8H7O2.W/c13-8-6-10-12(9(14)11-8)7-4-2-1-3-5-7;1-10-8-5-3-2-4-7(8)6-9;/h2-6H,(H,11,13,14);3-6H,1H3;/q2*-1;+2
InChIKeyRPOYMZBSWBDVCO-UHFFFAOYSA-N
XLogP1.03
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.15
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methoxybenzene-5-ide-1-carbaldehyde;2-phenyl-1,2,4-triazine-3,5-dione;tungsten(2+) with MolForge

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Related Compounds

1-methoxy-2-phenylmethoxybenzene-4-ide;2-phenyl-1,2,4-triazine-3,5-dione;tungsten(2+)
CID 20822955
2-(3,4-dimethoxyphenyl)-1,2,4-triazine-3,5-dione
CID 12569276
2-[4-(3-amino-4-methoxyphenoxy)-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione
CID 22339553
2-ethoxybenzene-5-ide-1-carbaldehyde;yttrium
CID 59106148
2-[4-[3-(4-fluorobenzoyl)-4-methoxyphenoxy]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione
CID 22339706
5-methoxy-1-phenylpyrazole-4-carbaldehyde
CID 131583769
2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione
CID 134119934
2-(3,4,5-trichlorophenyl)-1,2,4-triazine-3,5-dione
CID 12569259
2-chloro-2-(4-chlorophenyl)-2-[4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-N-methoxy-N-methylacetamide
CID 87998765
3-(3,5-dioxo-1,2,4-triazin-2-yl)benzonitrile
CID 12569263
5-(1,5-dimethylpyrazol-4-yl)-2-methoxybenzaldehyde
CID 66097421
2-[4-[1-chloro-2-(4-chlorophenyl)ethyl]phenyl]-1,2,4-triazine-3,5-dione
CID 174427868

Frequently Asked Questions

What is the IUPAC name of 2-methoxybenzene-5-ide-1-carbaldehyde;2-phenyl-1,2,4-triazine-3,5-dione;tungsten(2+)?
The IUPAC name of 2-methoxybenzene-5-ide-1-carbaldehyde;2-phenyl-1,2,4-triazine-3,5-dione;tungsten(2+) (CID 20822967) is 2-methoxybenzene-5-ide-1-carbaldehyde;2-phenyl-1,2,4-triazine-3,5-dione;tungsten(2+).
What is the SMILES notation for 2-methoxybenzene-5-ide-1-carbaldehyde;2-phenyl-1,2,4-triazine-3,5-dione;tungsten(2+)?
The canonical SMILES for 2-methoxybenzene-5-ide-1-carbaldehyde;2-phenyl-1,2,4-triazine-3,5-dione;tungsten(2+) is COc1cc[c-]cc1C=O.O=c1cnn(-c2cc[c-]cc2)c(=O)[nH]1.[W+2].
What is the InChIKey of 2-methoxybenzene-5-ide-1-carbaldehyde;2-phenyl-1,2,4-triazine-3,5-dione;tungsten(2+)?
The InChIKey is RPOYMZBSWBDVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N3O2.C8H7O2.W/c13-8-6-10-12(9(14)11-8)7-4-2-1-3-5-7;1-10-8-5-3-2-4-7(8)6-9;/h2-6H,(H,11,13,14);3-6H,1H3;/q2*-1;+2.
What are the key properties of 2-methoxybenzene-5-ide-1-carbaldehyde;2-phenyl-1,2,4-triazine-3,5-dione;tungsten(2+)?
2-methoxybenzene-5-ide-1-carbaldehyde;2-phenyl-1,2,4-triazine-3,5-dione;tungsten(2+) has a molecular weight of 507.15 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybenzene-5-ide-1-carbaldehyde;2-phenyl-1,2,4-triazine-3,5-dione;tungsten(2+) is sourced from PubChem (CID 20822967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).