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

C14H13N3O2S — CID 2397105

IUPAC4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2Cc2ccco2)cc1
InChIInChI=1S/C14H13N3O2S/c1-18-11-6-4-10(5-7-11)13-15-16-14(20)17(13)9-12-3-2-8-19-12/h2-8H,9H2,1H3,(H,16,20)
InChIKeyPVZVMVPVSOFDDX-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.26
Rot. Bonds4

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

4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2397105) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2397105
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2Cc2ccco2)cc1
InChIInChI=1S/C14H13N3O2S/c1-18-11-6-4-10(5-7-11)13-15-16-14(20)17(13)9-12-3-2-8-19-12/h2-8H,9H2,1H3,(H,16,20)
InChIKeyPVZVMVPVSOFDDX-UHFFFAOYSA-N
XLogP3.26
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-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 4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 2397105) is 4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2Cc2ccco2)cc1.
What is the InChIKey of 4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PVZVMVPVSOFDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-18-11-6-4-10(5-7-11)13-15-16-14(20)17(13)9-12-3-2-8-19-12/h2-8H,9H2,1H3,(H,16,20).
What are the key properties of 4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 287.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2397105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).