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

C10H11N3OS — CID 2470561

IUPAC3-cyclopropyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1Cc1ccco1
InChIInChI=1S/C10H11N3OS/c15-10-12-11-9(7-3-4-7)13(10)6-8-2-1-5-14-8/h1-2,5,7H,3-4,6H2,(H,12,15)
InChIKeyYXIWUVAHHVRXPH-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.46
Rot. Bonds3

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

3-cyclopropyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2470561) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-cyclopropyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID2470561
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name3-cyclopropyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1Cc1ccco1
InChIInChI=1S/C10H11N3OS/c15-10-12-11-9(7-3-4-7)13(10)6-8-2-1-5-14-8/h1-2,5,7H,3-4,6H2,(H,12,15)
InChIKeyYXIWUVAHHVRXPH-UHFFFAOYSA-N
XLogP2.46
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-cyclopropyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 2470561) is 3-cyclopropyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CC2)n1Cc1ccco1.
What is the InChIKey of 3-cyclopropyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YXIWUVAHHVRXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c15-10-12-11-9(7-3-4-7)13(10)6-8-2-1-5-14-8/h1-2,5,7H,3-4,6H2,(H,12,15).
What are the key properties of 3-cyclopropyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 221.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2470561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).