[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C21H20ClN5O4S — CID 6887131

IUPAC[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN5O4S/c1-3-30-18-10-14(11-23-25-19(28)12-32-21-26-24-13-27(21)2)4-9-17(18)31-20(29)15-5-7-16(22)8-6-15/h4-11,13H,3,12H2,1-2H3,(H,25,28)/b23-11+
InChIKeyCIIVFDOXPFKWBC-FOKLQQMPSA-N
MW473.94 g/mol
LogP3.33
Rot. Bonds9

About [2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 6887131) has the molecular formula C21H20ClN5O4S and a molecular weight of 473.94 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID6887131
Molecular FormulaC21H20ClN5O4S
Molecular Weight473.94 g/mol
Exact Mass473.09
IUPAC Name[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN5O4S/c1-3-30-18-10-14(11-23-25-19(28)12-32-21-26-24-13-27(21)2)4-9-17(18)31-20(29)15-5-7-16(22)8-6-15/h4-11,13H,3,12H2,1-2H3,(H,25,28)/b23-11+
InChIKeyCIIVFDOXPFKWBC-FOKLQQMPSA-N
XLogP3.33
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 53.33
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 6887131) is [2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is CCOc1cc(/C=N/NC(=O)CSc2nncn2C)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is CIIVFDOXPFKWBC-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H20ClN5O4S/c1-3-30-18-10-14(11-23-25-19(28)12-32-21-26-24-13-27(21)2)4-9-17(18)31-20(29)15-5-7-16(22)8-6-15/h4-11,13H,3,12H2,1-2H3,(H,25,28)/b23-11+.
What are the key properties of [2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 473.94 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 6887131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).