3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C19H20N4OS — CID 135630379

IUPAC3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2O)cc1
InChIInChI=1S/C19H20N4OS/c1-19(2,3)15-10-8-13(9-11-15)17-21-22-18(25)23(17)20-12-14-6-4-5-7-16(14)24/h4-12,24H,1-3H3,(H,22,25)/b20-12+
InChIKeyWTRXHZVUNGAFEX-UDWIEESQSA-N
MW352.46 g/mol
LogP4.49
Rot. Bonds3

About 3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135630379) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135630379
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2O)cc1
InChIInChI=1S/C19H20N4OS/c1-19(2,3)15-10-8-13(9-11-15)17-21-22-18(25)23(17)20-12-14-6-4-5-7-16(14)24/h4-12,24H,1-3H3,(H,22,25)/b20-12+
InChIKeyWTRXHZVUNGAFEX-UDWIEESQSA-N
XLogP4.49
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999
3-(4-tert-butylphenyl)-4-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136757766
3-(4-tert-butylphenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1415337
3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630445
4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 3607290
3-(furan-2-yl)-4-[(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 949652
3-(4-tert-butylphenyl)-4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6862009
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 5390363
4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6865934
3-(4-tert-butylphenyl)-4-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6878605
4-[(2-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 938333
4-[(3,4-dihydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 885335

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135630379) is 3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2O)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is WTRXHZVUNGAFEX-UDWIEESQSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-19(2,3)15-10-8-13(9-11-15)17-21-22-18(25)23(17)20-12-14-6-4-5-7-16(14)24/h4-12,24H,1-3H3,(H,22,25)/b20-12+.
What are the key properties of 3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 352.46 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135630379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).