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

C9H9N3OS — CID 706129

IUPAC3-(furan-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C9H9N3OS/c1-2-5-12-8(10-11-9(12)14)7-4-3-6-13-7/h2-4,6H,1,5H2,(H,11,14)
InChIKeyYSDWGZLERHARHG-UHFFFAOYSA-N
MW207.26 g/mol
LogP2.39
Rot. Bonds3

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

3-(furan-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 706129) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID706129
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name3-(furan-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C9H9N3OS/c1-2-5-12-8(10-11-9(12)14)7-4-3-6-13-7/h2-4,6H,1,5H2,(H,11,14)
InChIKeyYSDWGZLERHARHG-UHFFFAOYSA-N
XLogP2.39
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 706129) is 3-(furan-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2ccco2)n[nH]c1=S.
What is the InChIKey of 3-(furan-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YSDWGZLERHARHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-2-5-12-8(10-11-9(12)14)7-4-3-6-13-7/h2-4,6H,1,5H2,(H,11,14).
What are the key properties of 3-(furan-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 207.26 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 706129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).