ethyl 4-[2,5-dimethyl-3-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate

C20H22N6O3 — CID 135847271

IUPACethyl 4-[2,5-dimethyl-3-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=N\Nc3nnc(C)c(=O)[nH]3)c2C)cc1
InChIInChI=1S/C20H22N6O3/c1-5-29-19(28)15-6-8-17(9-7-15)26-12(2)10-16(14(26)4)11-21-24-20-22-18(27)13(3)23-25-20/h6-11H,5H2,1-4H3,(H2,22,24,25,27)/b21-11-
InChIKeyZHYGKMPSTDJUKX-NHDPSOOVSA-N
MW394.44 g/mol
LogP2.50
Rot. Bonds6

About ethyl 4-[2,5-dimethyl-3-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate

ethyl 4-[2,5-dimethyl-3-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate (PubChem CID 135847271) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is ethyl 4-[2,5-dimethyl-3-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,5-dimethyl-3-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
PubChem CID135847271
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Nameethyl 4-[2,5-dimethyl-3-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(/C=N\Nc3nnc(C)c(=O)[nH]3)c2C)cc1
InChIInChI=1S/C20H22N6O3/c1-5-29-19(28)15-6-8-17(9-7-15)26-12(2)10-16(14(26)4)11-21-24-20-22-18(27)13(3)23-25-20/h6-11H,5H2,1-4H3,(H2,22,24,25,27)/b21-11-
InChIKeyZHYGKMPSTDJUKX-NHDPSOOVSA-N
XLogP2.50
TPSA114.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 ethyl 4-[2,5-dimethyl-3-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[2,5-dimethyl-3-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate (CID 135847271) is ethyl 4-[2,5-dimethyl-3-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,5-dimethyl-3-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2,5-dimethyl-3-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(/C=N\Nc3nnc(C)c(=O)[nH]3)c2C)cc1.
What is the InChIKey of ethyl 4-[2,5-dimethyl-3-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The InChIKey is ZHYGKMPSTDJUKX-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-5-29-19(28)15-6-8-17(9-7-15)26-12(2)10-16(14(26)4)11-21-24-20-22-18(27)13(3)23-25-20/h6-11H,5H2,1-4H3,(H2,22,24,25,27)/b21-11-.
What are the key properties of ethyl 4-[2,5-dimethyl-3-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
ethyl 4-[2,5-dimethyl-3-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate has a molecular weight of 394.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,5-dimethyl-3-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 135847271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).