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

C15H15N3O3S — CID 854610

IUPAC3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2Cc2ccco2)cc1OC
InChIInChI=1S/C15H15N3O3S/c1-19-12-6-5-10(8-13(12)20-2)14-16-17-15(22)18(14)9-11-4-3-7-21-11/h3-8H,9H2,1-2H3,(H,17,22)
InChIKeyXLXYCFXJDNJWLM-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.27
Rot. Bonds5

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

3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 854610) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID854610
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2Cc2ccco2)cc1OC
InChIInChI=1S/C15H15N3O3S/c1-19-12-6-5-10(8-13(12)20-2)14-16-17-15(22)18(14)9-11-4-3-7-21-11/h3-8H,9H2,1-2H3,(H,17,22)
InChIKeyXLXYCFXJDNJWLM-UHFFFAOYSA-N
XLogP3.27
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_H(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 854610) is 3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2Cc2ccco2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XLXYCFXJDNJWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-19-12-6-5-10(8-13(12)20-2)14-16-17-15(22)18(14)9-11-4-3-7-21-11/h3-8H,9H2,1-2H3,(H,17,22).
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 317.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 854610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).