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

C14H13N3O3S — CID 5053752

IUPAC4-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3ccco3)n[nH]c2=S)c(OC)c1
InChIInChI=1S/C14H13N3O3S/c1-18-9-5-6-10(12(8-9)19-2)17-13(15-16-14(17)21)11-4-3-7-20-11/h3-8H,1-2H3,(H,16,21)
InChIKeyFEOQHXJXHIOMSN-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.21
Rot. Bonds4

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

4-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 5053752) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID5053752
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name4-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3ccco3)n[nH]c2=S)c(OC)c1
InChIInChI=1S/C14H13N3O3S/c1-18-9-5-6-10(12(8-9)19-2)17-13(15-16-14(17)21)11-4-3-7-20-11/h3-8H,1-2H3,(H,16,21)
InChIKeyFEOQHXJXHIOMSN-UHFFFAOYSA-N
XLogP3.21
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 5053752) is 4-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(-c3ccco3)n[nH]c2=S)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FEOQHXJXHIOMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-18-9-5-6-10(12(8-9)19-2)17-13(15-16-14(17)21)11-4-3-7-20-11/h3-8H,1-2H3,(H,16,21).
What are the key properties of 4-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 303.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5053752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).