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

C11H19N3OS — CID 115390711

IUPAC4-tert-butyl-3-(oxan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(C2CCCCO2)n[nH]c1=S
InChIInChI=1S/C11H19N3OS/c1-11(2,3)14-9(12-13-10(14)16)8-6-4-5-7-15-8/h8H,4-7H2,1-3H3,(H,13,16)
InChIKeyIONMPVSBXGSIQP-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.94
Rot. Bonds1

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

4-tert-butyl-3-(oxan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390711) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-tert-butyl-3-(oxan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(oxan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID115390711
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name4-tert-butyl-3-(oxan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)n1c(C2CCCCO2)n[nH]c1=S
InChIInChI=1S/C11H19N3OS/c1-11(2,3)14-9(12-13-10(14)16)8-6-4-5-7-15-8/h8H,4-7H2,1-3H3,(H,13,16)
InChIKeyIONMPVSBXGSIQP-UHFFFAOYSA-N
XLogP2.94
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.94
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-(oxan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-(oxan-2-yl)-1H-1,2,4-triazole-5-thione (CID 115390711) is 4-tert-butyl-3-(oxan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-(oxan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-(oxan-2-yl)-1H-1,2,4-triazole-5-thione is CC(C)(C)n1c(C2CCCCO2)n[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-(oxan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IONMPVSBXGSIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-11(2,3)14-9(12-13-10(14)16)8-6-4-5-7-15-8/h8H,4-7H2,1-3H3,(H,13,16).
What are the key properties of 4-tert-butyl-3-(oxan-2-yl)-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-(oxan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 241.36 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(oxan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).