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

C9H9N3OS — CID 4774941

IUPAC4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1C1CC1
InChIInChI=1S/C9H9N3OS/c14-9-11-10-8(7-2-1-5-13-7)12(9)6-3-4-6/h1-2,5-6H,3-4H2,(H,11,14)
InChIKeyIYJOSWSCBSTSPY-UHFFFAOYSA-N
MW207.26 g/mol
LogP2.54
Rot. Bonds2

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

4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4774941) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4774941
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1C1CC1
InChIInChI=1S/C9H9N3OS/c14-9-11-10-8(7-2-1-5-13-7)12(9)6-3-4-6/h1-2,5-6H,3-4H2,(H,11,14)
InChIKeyIYJOSWSCBSTSPY-UHFFFAOYSA-N
XLogP2.54
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 52.54
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-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 4774941) is 4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccco2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IYJOSWSCBSTSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c14-9-11-10-8(7-2-1-5-13-7)12(9)6-3-4-6/h1-2,5-6H,3-4H2,(H,11,14).
What are the key properties of 4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 207.26 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4774941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).