[2,6-dimethoxy-4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate

C20H20N4O5S — CID 6860806

IUPAC[2,6-dimethoxy-4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate
SMILESCOc1cc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc(OC)c1OC(C)=O
InChIInChI=1S/C20H20N4O5S/c1-13(25)29-19-16(26-2)9-14(10-17(19)27-3)11-21-24-18(22-23-20(24)30)12-28-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,23,30)/b21-11+
InChIKeyHLPVCJQRFDJRKM-SRZZPIQSSA-N
MW428.47 g/mol
LogP3.34
Rot. Bonds8

About [2,6-dimethoxy-4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate

[2,6-dimethoxy-4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate (PubChem CID 6860806) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate
PubChem CID6860806
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name[2,6-dimethoxy-4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate
SMILESCOc1cc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc(OC)c1OC(C)=O
InChIInChI=1S/C20H20N4O5S/c1-13(25)29-19-16(26-2)9-14(10-17(19)27-3)11-21-24-18(22-23-20(24)30)12-28-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,23,30)/b21-11+
InChIKeyHLPVCJQRFDJRKM-SRZZPIQSSA-N
XLogP3.34
TPSA99.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate?
The IUPAC name of [2,6-dimethoxy-4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate (CID 6860806) is [2,6-dimethoxy-4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate.
What is the SMILES notation for [2,6-dimethoxy-4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate?
The canonical SMILES for [2,6-dimethoxy-4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate is COc1cc(/C=N/n2c(COc3ccccc3)n[nH]c2=S)cc(OC)c1OC(C)=O.
What is the InChIKey of [2,6-dimethoxy-4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate?
The InChIKey is HLPVCJQRFDJRKM-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-13(25)29-19-16(26-2)9-14(10-17(19)27-3)11-21-24-18(22-23-20(24)30)12-28-15-7-5-4-6-8-15/h4-11H,12H2,1-3H3,(H,23,30)/b21-11+.
What are the key properties of [2,6-dimethoxy-4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate?
[2,6-dimethoxy-4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate has a molecular weight of 428.47 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[(E)-[3-(phenoxymethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate is sourced from PubChem (CID 6860806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).