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

C12H14ClN3OS — CID 106502410

IUPAC4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(-c2cc(O)ccc2Cl)n[nH]c1=S
InChIInChI=1S/C12H14ClN3OS/c1-12(2,3)16-10(14-15-11(16)18)8-6-7(17)4-5-9(8)13/h4-6,17H,1-3H3,(H,15,18)
InChIKeyXPLQYLONONWGPQ-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.72
Rot. Bonds1

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

4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 106502410) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID106502410
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(-c2cc(O)ccc2Cl)n[nH]c1=S
InChIInChI=1S/C12H14ClN3OS/c1-12(2,3)16-10(14-15-11(16)18)8-6-7(17)4-5-9(8)13/h4-6,17H,1-3H3,(H,15,18)
InChIKeyXPLQYLONONWGPQ-UHFFFAOYSA-N
XLogP3.72
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.72
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-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 115391635
4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 82829207
4-tert-butyl-3-(2-chlorofuran-3-yl)-1H-1,2,4-triazole-5-thione
CID 106688245
4-tert-butyl-3-(3-chloro-2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 113300307
4-tert-butyl-3-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 115390628
4-tert-butyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
CID 115390517
3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 114023915
3-(5-bromo-2-chlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300129
4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115390750
3-(2,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390208
3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 779629
5-(2-chloro-5-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 106502406

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 106502410) is 4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is CC(C)(C)n1c(-c2cc(O)ccc2Cl)n[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XPLQYLONONWGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-12(2,3)16-10(14-15-11(16)18)8-6-7(17)4-5-9(8)13/h4-6,17H,1-3H3,(H,15,18).
What are the key properties of 4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 283.78 g/mol, XLogP of 3.72, 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-(2-chloro-5-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106502410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).