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

C8H10N4OS — CID 43149283

IUPAC4-amino-3-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2N)c(C)o1
InChIInChI=1S/C8H10N4OS/c1-4-3-6(5(2)13-4)7-10-11-8(14)12(7)9/h3H,9H2,1-2H3,(H,11,14)
InChIKeyWXRZASCOMCCEDE-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.53
Rot. Bonds1

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

4-amino-3-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 43149283) has the molecular formula C8H10N4OS and a molecular weight of 210.26 g/mol. Its IUPAC name is 4-amino-3-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID43149283
Molecular FormulaC8H10N4OS
Molecular Weight210.26 g/mol
Exact Mass210.06
IUPAC Name4-amino-3-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2N)c(C)o1
InChIInChI=1S/C8H10N4OS/c1-4-3-6(5(2)13-4)7-10-11-8(14)12(7)9/h3H,9H2,1-2H3,(H,11,14)
InChIKeyWXRZASCOMCCEDE-UHFFFAOYSA-N
XLogP1.53
TPSA72.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.53
H-Bond Donors ≤ 52
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 4-amino-3-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazole-5-thione (CID 43149283) is 4-amino-3-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2N)c(C)o1.
What is the InChIKey of 4-amino-3-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WXRZASCOMCCEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4OS/c1-4-3-6(5(2)13-4)7-10-11-8(14)12(7)9/h3H,9H2,1-2H3,(H,11,14).
What are the key properties of 4-amino-3-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 210.26 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43149283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).