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

C13H15N5O3S — CID 135733376

IUPAC3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1n[nH]c(=S)n1/N=C\c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O3S/c1-13(2,3)11-15-16-12(22)17(11)14-7-8-4-5-10(19)9(6-8)18(20)21/h4-7,19H,1-3H3,(H,16,22)/b14-7-
InChIKeyIOPAITSIQAUKKL-AUWJEWJLSA-N
MW321.36 g/mol
LogP2.73
Rot. Bonds3

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

3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135733376) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135733376
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1n[nH]c(=S)n1/N=C\c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O3S/c1-13(2,3)11-15-16-12(22)17(11)14-7-8-4-5-10(19)9(6-8)18(20)21/h4-7,19H,1-3H3,(H,16,22)/b14-7-
InChIKeyIOPAITSIQAUKKL-AUWJEWJLSA-N
XLogP2.73
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.73
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135412149
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136873954
3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411822
3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135749537
4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(naphthalen-1-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 135816266
3-[(4-chlorophenoxy)methyl]-4-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135811463
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135811462
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135776634
4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776672
3-tert-butyl-4-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411766
4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol
CID 136832238
3-tert-butyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135733381

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135733376) is 3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CC(C)(C)c1n[nH]c(=S)n1/N=C\c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is IOPAITSIQAUKKL-AUWJEWJLSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-13(2,3)11-15-16-12(22)17(11)14-7-8-4-5-10(19)9(6-8)18(20)21/h4-7,19H,1-3H3,(H,16,22)/b14-7-.
What are the key properties of 3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 321.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135733376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).