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

C13H17N3OS — CID 82829207

IUPAC4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1c(O)cccc1-c1n[nH]c(=S)n1C(C)(C)C
InChIInChI=1S/C13H17N3OS/c1-8-9(6-5-7-10(8)17)11-14-15-12(18)16(11)13(2,3)4/h5-7,17H,1-4H3,(H,15,18)
InChIKeyQVXQJTCAQPXKRG-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.38
Rot. Bonds1

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

4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 82829207) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID82829207
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1c(O)cccc1-c1n[nH]c(=S)n1C(C)(C)C
InChIInChI=1S/C13H17N3OS/c1-8-9(6-5-7-10(8)17)11-14-15-12(18)16(11)13(2,3)4/h5-7,17H,1-4H3,(H,15,18)
InChIKeyQVXQJTCAQPXKRG-UHFFFAOYSA-N
XLogP3.38
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 82829207) is 4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1c(O)cccc1-c1n[nH]c(=S)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QVXQJTCAQPXKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-8-9(6-5-7-10(8)17)11-14-15-12(18)16(11)13(2,3)4/h5-7,17H,1-4H3,(H,15,18).
What are the key properties of 4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 263.37 g/mol, XLogP of 3.38, 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-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82829207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).