3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione;hydrochloride

C9H12ClN3OS — CID 162313062

IUPAC3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione;hydrochloride
SMILESCc1cc(-c2n[nH]c(=S)n2C)c(C)o1.Cl
InChIInChI=1S/C9H11N3OS.ClH/c1-5-4-7(6(2)13-5)8-10-11-9(14)12(8)3;/h4H,1-3H3,(H,11,14);1H
InChIKeyVCCAAIGGIJXERI-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.78
Rot. Bonds1

About 3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione;hydrochloride

3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione;hydrochloride (PubChem CID 162313062) has the molecular formula C9H12ClN3OS and a molecular weight of 245.73 g/mol. Its IUPAC name is 3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione;hydrochloride.

Molecular Properties

Compound Name3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione;hydrochloride
PubChem CID162313062
Molecular FormulaC9H12ClN3OS
Molecular Weight245.73 g/mol
Exact Mass245.04
IUPAC Name3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione;hydrochloride
SMILESCc1cc(-c2n[nH]c(=S)n2C)c(C)o1.Cl
InChIInChI=1S/C9H11N3OS.ClH/c1-5-4-7(6(2)13-5)8-10-11-9(14)12(8)3;/h4H,1-3H3,(H,11,14);1H
InChIKeyVCCAAIGGIJXERI-UHFFFAOYSA-N
XLogP2.78
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.78
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 3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione;hydrochloride?
The IUPAC name of 3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione;hydrochloride (CID 162313062) is 3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione;hydrochloride.
What is the SMILES notation for 3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione;hydrochloride?
The canonical SMILES for 3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione;hydrochloride is Cc1cc(-c2n[nH]c(=S)n2C)c(C)o1.Cl.
What is the InChIKey of 3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione;hydrochloride?
The InChIKey is VCCAAIGGIJXERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS.ClH/c1-5-4-7(6(2)13-5)8-10-11-9(14)12(8)3;/h4H,1-3H3,(H,11,14);1H.
What are the key properties of 3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione;hydrochloride?
3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione;hydrochloride has a molecular weight of 245.73 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione;hydrochloride is sourced from PubChem (CID 162313062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).