4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

C12H15N3OS — CID 115391635

IUPAC4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(-c2cccc(O)c2)n[nH]c1=S
InChIInChI=1S/C12H15N3OS/c1-12(2,3)15-10(13-14-11(15)17)8-5-4-6-9(16)7-8/h4-7,16H,1-3H3,(H,14,17)
InChIKeyGNHQEBNIWLNHNA-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.07
Rot. Bonds1

About 4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115391635) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID115391635
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(-c2cccc(O)c2)n[nH]c1=S
InChIInChI=1S/C12H15N3OS/c1-12(2,3)15-10(13-14-11(15)17)8-5-4-6-9(16)7-8/h4-7,16H,1-3H3,(H,14,17)
InChIKeyGNHQEBNIWLNHNA-UHFFFAOYSA-N
XLogP3.07
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115390750
4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 82829207
4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 106502410
4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 115390628
4-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
CID 115390660
3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 114023915
3-(5-bromo-3-pyridinyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 115390586
4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
CID 115390517
4-tert-butyl-3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 113300307
3-phenyl-4-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-5-thione
CID 63547438
4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione
CID 106688245
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 115391635) is 4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is CC(C)(C)n1c(-c2cccc(O)c2)n[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GNHQEBNIWLNHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-12(2,3)15-10(13-14-11(15)17)8-5-4-6-9(16)7-8/h4-7,16H,1-3H3,(H,14,17).
What are the key properties of 4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 249.34 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).