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

C13H17N3OS — CID 115390611

IUPAC4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C13H17N3OS/c1-13(2,3)16-11(14-15-12(16)18)9-17-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,18)
InChIKeyOIQONHCVIMTJJD-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.27
Rot. Bonds3

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

4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390611) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID115390611
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(COc2ccccc2)n[nH]c1=S
InChIInChI=1S/C13H17N3OS/c1-13(2,3)16-11(14-15-12(16)18)9-17-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,18)
InChIKeyOIQONHCVIMTJJD-UHFFFAOYSA-N
XLogP3.27
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
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-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione (CID 115390611) is 4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is CC(C)(C)n1c(COc2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OIQONHCVIMTJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-13(2,3)16-11(14-15-12(16)18)9-17-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,18).
What are the key properties of 4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 263.37 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).