3-(2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione

C8H12N4OS — CID 71032166

IUPAC3-(2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC1=NC(C)C(c2n[nH]c(=S)n2C)O1
InChIInChI=1S/C8H12N4OS/c1-4-6(13-5(2)9-4)7-10-11-8(14)12(7)3/h4,6H,1-3H3,(H,11,14)
InChIKeyXTIWNHKMQAXUFI-UHFFFAOYSA-N
MW212.28 g/mol
LogP1.36
Rot. Bonds1

About 3-(2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 71032166) has the molecular formula C8H12N4OS and a molecular weight of 212.28 g/mol. Its IUPAC name is 3-(2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID71032166
Molecular FormulaC8H12N4OS
Molecular Weight212.28 g/mol
Exact Mass212.07
IUPAC Name3-(2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCC1=NC(C)C(c2n[nH]c(=S)n2C)O1
InChIInChI=1S/C8H12N4OS/c1-4-6(13-5(2)9-4)7-10-11-8(14)12(7)3/h4,6H,1-3H3,(H,11,14)
InChIKeyXTIWNHKMQAXUFI-UHFFFAOYSA-N
XLogP1.36
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 71032166) is 3-(2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione is CC1=NC(C)C(c2n[nH]c(=S)n2C)O1.
What is the InChIKey of 3-(2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XTIWNHKMQAXUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4OS/c1-4-6(13-5(2)9-4)7-10-11-8(14)12(7)3/h4,6H,1-3H3,(H,11,14).
What are the key properties of 3-(2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 212.28 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 71032166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).