4-ethyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

C8H9N3OS — CID 661042

IUPAC4-ethyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C8H9N3OS/c1-2-11-7(9-10-8(11)13)6-4-3-5-12-6/h3-5H,2H2,1H3,(H,10,13)
InChIKeyBYOPKDTXYORKAR-UHFFFAOYSA-N
MW195.25 g/mol
LogP2.22
Rot. Bonds2

About 4-ethyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

4-ethyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 661042) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 4-ethyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID661042
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name4-ethyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C8H9N3OS/c1-2-11-7(9-10-8(11)13)6-4-3-5-12-6/h3-5H,2H2,1H3,(H,10,13)
InChIKeyBYOPKDTXYORKAR-UHFFFAOYSA-N
XLogP2.22
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 52.22
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 4-ethyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 661042) is 4-ethyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is CCn1c(-c2ccco2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BYOPKDTXYORKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c1-2-11-7(9-10-8(11)13)6-4-3-5-12-6/h3-5H,2H2,1H3,(H,10,13).
What are the key properties of 4-ethyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 195.25 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 661042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).