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

C9H11N3OS — CID 18408625

IUPAC3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2C)c(C)o1
InChIInChI=1S/C9H11N3OS/c1-5-4-7(6(2)13-5)8-10-11-9(14)12(8)3/h4H,1-3H3,(H,11,14)
InChIKeyGYMJEOAZOMVSCU-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.35
Rot. Bonds1

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

3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 18408625) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID18408625
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2C)c(C)o1
InChIInChI=1S/C9H11N3OS/c1-5-4-7(6(2)13-5)8-10-11-9(14)12(8)3/h4H,1-3H3,(H,11,14)
InChIKeyGYMJEOAZOMVSCU-UHFFFAOYSA-N
XLogP2.35
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.35
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?
The IUPAC name of 3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 18408625) is 3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2C)c(C)o1.
What is the InChIKey of 3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GYMJEOAZOMVSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-5-4-7(6(2)13-5)8-10-11-9(14)12(8)3/h4H,1-3H3,(H,11,14).
What are the key properties of 3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(2,5-dimethylfuran-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 209.27 g/mol, XLogP of 2.35, 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 is sourced from PubChem (CID 18408625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).