3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C20H22N4O3S — CID 135776630

IUPAC3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N/n2c(COc3ccc(C)cc3C)n[nH]c2=S)ccc1O
InChIInChI=1S/C20H22N4O3S/c1-4-26-18-10-15(6-7-16(18)25)11-21-24-19(22-23-20(24)28)12-27-17-8-5-13(2)9-14(17)3/h5-11,25H,4,12H2,1-3H3,(H,23,28)/b21-11+
InChIKeyUBCRXXAUDCOVOI-SRZZPIQSSA-N
MW398.49 g/mol
LogP4.12
Rot. Bonds7

About 3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135776630) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135776630
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N/n2c(COc3ccc(C)cc3C)n[nH]c2=S)ccc1O
InChIInChI=1S/C20H22N4O3S/c1-4-26-18-10-15(6-7-16(18)25)11-21-24-19(22-23-20(24)28)12-27-17-8-5-13(2)9-14(17)3/h5-11,25H,4,12H2,1-3H3,(H,23,28)/b21-11+
InChIKeyUBCRXXAUDCOVOI-SRZZPIQSSA-N
XLogP4.12
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135776634
4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 136873797
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135494794
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8863772
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 8863713
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 8863706
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 135667229
4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110338989
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 135739802
3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519850
3-butyl-4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110338990
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557592

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135776630) is 3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1cc(/C=N/n2c(COc3ccc(C)cc3C)n[nH]c2=S)ccc1O.
What is the InChIKey of 3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is UBCRXXAUDCOVOI-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-26-18-10-15(6-7-16(18)25)11-21-24-19(22-23-20(24)28)12-27-17-8-5-13(2)9-14(17)3/h5-11,25H,4,12H2,1-3H3,(H,23,28)/b21-11+.
What are the key properties of 3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 398.49 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135776630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).