6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C21H23N5O5 — CID 135421191

IUPAC6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/Nc2nnc(Cc3ccc(OC)c(OC)c3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C21H23N5O5/c1-28-16-7-5-13(10-18(16)30-3)9-15-20(27)23-21(26-24-15)25-22-12-14-6-8-17(29-2)19(11-14)31-4/h5-8,10-12H,9H2,1-4H3,(H2,23,25,26,27)/b22-12+
InChIKeyCLAWABVKOLLWNR-WSDLNYQXSA-N
MW425.45 g/mol
LogP2.24
Rot. Bonds9

About 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135421191) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135421191
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/Nc2nnc(Cc3ccc(OC)c(OC)c3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C21H23N5O5/c1-28-16-7-5-13(10-18(16)30-3)9-15-20(27)23-21(26-24-15)25-22-12-14-6-8-17(29-2)19(11-14)31-4/h5-8,10-12H,9H2,1-4H3,(H2,23,25,26,27)/b22-12+
InChIKeyCLAWABVKOLLWNR-WSDLNYQXSA-N
XLogP2.24
TPSA119.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135421191) is 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is COc1ccc(/C=N/Nc2nnc(Cc3ccc(OC)c(OC)c3)c(=O)[nH]2)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is CLAWABVKOLLWNR-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-28-16-7-5-13(10-18(16)30-3)9-15-20(27)23-21(26-24-15)25-22-12-14-6-8-17(29-2)19(11-14)31-4/h5-8,10-12H,9H2,1-4H3,(H2,23,25,26,27)/b22-12+.
What are the key properties of 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 425.45 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135421191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).