3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C20H22N4O2S — CID 135767766

IUPAC3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(/C=N/n2c(COc3c(C)cccc3C)n[nH]c2=S)cc(C)c1O
InChIInChI=1S/C20H22N4O2S/c1-12-6-5-7-13(2)19(12)26-11-17-22-23-20(27)24(17)21-10-16-8-14(3)18(25)15(4)9-16/h5-10,25H,11H2,1-4H3,(H,23,27)/b21-10+
InChIKeyHJJQTGSKSUFLTL-UFFVCSGVSA-N
MW382.49 g/mol
LogP4.34
Rot. Bonds5

About 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135767766) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135767766
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(/C=N/n2c(COc3c(C)cccc3C)n[nH]c2=S)cc(C)c1O
InChIInChI=1S/C20H22N4O2S/c1-12-6-5-7-13(2)19(12)26-11-17-22-23-20(27)24(17)21-10-16-8-14(3)18(25)15(4)9-16/h5-10,25H,11H2,1-4H3,(H,23,27)/b21-10+
InChIKeyHJJQTGSKSUFLTL-UFFVCSGVSA-N
XLogP4.34
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135569460
3-[(2,6-dimethylphenoxy)methyl]-4-[(Z)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872428
3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135767750
3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135767762
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300705
4-[(E)-(3-chlorophenyl)methylideneamino]-3-[(2,4,6-trichlorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 11762107
3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135776630
3-tert-butyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733381
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 8863713
4-amino-3-[(2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 847810
4-[(3-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 948388
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672178

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135767766) is 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1cc(/C=N/n2c(COc3c(C)cccc3C)n[nH]c2=S)cc(C)c1O.
What is the InChIKey of 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is HJJQTGSKSUFLTL-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-12-6-5-7-13(2)19(12)26-11-17-22-23-20(27)24(17)21-10-16-8-14(3)18(25)15(4)9-16/h5-10,25H,11H2,1-4H3,(H,23,27)/b21-10+.
What are the key properties of 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 382.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylphenoxy)methyl]-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135767766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).