3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C21H24N4O3S — CID 136757766

IUPAC3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc(OC)c1O
InChIInChI=1S/C21H24N4O3S/c1-21(2,3)15-8-6-14(7-9-15)19-23-24-20(29)25(19)22-12-13-10-16(27-4)18(26)17(11-13)28-5/h6-12,26H,1-5H3,(H,24,29)/b22-12-
InChIKeySVIJKWXYHUDIQH-UUYOSTAYSA-N
MW412.52 g/mol
LogP4.51
Rot. Bonds5

About 3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 136757766) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID136757766
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc(OC)c1O
InChIInChI=1S/C21H24N4O3S/c1-21(2,3)15-8-6-14(7-9-15)19-23-24-20(29)25(19)22-12-13-10-16(27-4)18(26)17(11-13)28-5/h6-12,26H,1-5H3,(H,24,29)/b22-12-
InChIKeySVIJKWXYHUDIQH-UUYOSTAYSA-N
XLogP4.51
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.51
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-(4-tert-butylphenyl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6869917
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135632125
3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1415337
3-(4-chlorophenyl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860812
3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630379
3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135841863
[4-[(E)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenyl] acetate
CID 6877709
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135605818
4-[(3,4-dihydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 885335
[2-methoxy-4-[[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate
CID 1417931
3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 936384
3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6887103

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 136757766) is 3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cc(/C=N\n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc(OC)c1O.
What is the InChIKey of 3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is SVIJKWXYHUDIQH-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-21(2,3)15-8-6-14(7-9-15)19-23-24-20(29)25(19)22-12-13-10-16(27-4)18(26)17(11-13)28-5/h6-12,26H,1-5H3,(H,24,29)/b22-12-.
What are the key properties of 3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 412.52 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136757766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).