5-(2,5-dimethylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione

C8H9N3OS — CID 43164224

IUPAC5-(2,5-dimethylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1cc(-c2nc(=S)[nH][nH]2)c(C)o1
InChIInChI=1S/C8H9N3OS/c1-4-3-6(5(2)12-4)7-9-8(13)11-10-7/h3H,1-2H3,(H2,9,10,11,13)
InChIKeyBMFIRMHWHXYFRP-UHFFFAOYSA-N
MW195.25 g/mol
LogP2.34
Rot. Bonds1

About 5-(2,5-dimethylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(2,5-dimethylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 43164224) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 5-(2,5-dimethylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2,5-dimethylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID43164224
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name5-(2,5-dimethylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1cc(-c2nc(=S)[nH][nH]2)c(C)o1
InChIInChI=1S/C8H9N3OS/c1-4-3-6(5(2)12-4)7-9-8(13)11-10-7/h3H,1-2H3,(H2,9,10,11,13)
InChIKeyBMFIRMHWHXYFRP-UHFFFAOYSA-N
XLogP2.34
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 18408625
1-(Diaminomethylidene)-2-[(2,5-dimethylfuran-3-yl)methyl]guanidine
CID 23068458
2,5-Dimethylfuran-3-carboximidamide hydrochloride
CID 42614713
4-Amino-5-(2,5-dimethyl-furan-3-yl)-4H-[1,2,4]triazole-3-thiol
CID 43149283
2-[(2,5-Dimethylfuran-3-yl)methyl]guanidine
CID 58146131
5-(4,5-dimethylfuran-2-yl)-2H-1,2,4-triazole-3(4H)-thione
CID 86609183
3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione;hydrochloride
CID 162313062
5-(2,5-dimethylfuran-3-yl)-2,3-dihydro-1H-1,2,4-triazole-3-carbothialdehyde
CID 174574576
5-(4,5-dimethylfuran-2-yl)-2,3-dihydro-1H-1,2,4-triazole-3-carbothialdehyde
CID 175374536
N'-hydroxy-2,5-dimethylfuran-3-carboximidamide
CID 178710468
3-[(E)-2-(5-methylfuran-2-yl)ethenyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione
CID 16228684
5-(2-Methylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 28692909

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2,5-dimethylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 43164224) is 5-(2,5-dimethylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2,5-dimethylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2,5-dimethylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione is Cc1cc(-c2nc(=S)[nH][nH]2)c(C)o1.
What is the InChIKey of 5-(2,5-dimethylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is BMFIRMHWHXYFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c1-4-3-6(5(2)12-4)7-9-8(13)11-10-7/h3H,1-2H3,(H2,9,10,11,13).
What are the key properties of 5-(2,5-dimethylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(2,5-dimethylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 195.25 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylfuran-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 43164224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).