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

C16H13F2N3O2S — CID 42534658

IUPAC3-(2,3-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(-c3cccc(F)c3F)n[nH]c2=S)c1
InChIInChI=1S/C16H13F2N3O2S/c1-22-9-6-7-13(23-2)12(8-9)21-15(19-20-16(21)24)10-4-3-5-11(17)14(10)18/h3-8H,1-2H3,(H,20,24)
InChIKeyMUFWSVMLVQMWLC-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.89
Rot. Bonds4

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

3-(2,3-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 42534658) has the molecular formula C16H13F2N3O2S and a molecular weight of 349.36 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID42534658
Molecular FormulaC16H13F2N3O2S
Molecular Weight349.36 g/mol
Exact Mass349.07
IUPAC Name3-(2,3-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(-c3cccc(F)c3F)n[nH]c2=S)c1
InChIInChI=1S/C16H13F2N3O2S/c1-22-9-6-7-13(23-2)12(8-9)21-15(19-20-16(21)24)10-4-3-5-11(17)14(10)18/h3-8H,1-2H3,(H,20,24)
InChIKeyMUFWSVMLVQMWLC-UHFFFAOYSA-N
XLogP3.89
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(2,3-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,3-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 42534658) is 3-(2,3-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,3-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,3-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(OC)c(-n2c(-c3cccc(F)c3F)n[nH]c2=S)c1.
What is the InChIKey of 3-(2,3-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MUFWSVMLVQMWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O2S/c1-22-9-6-7-13(23-2)12(8-9)21-15(19-20-16(21)24)10-4-3-5-11(17)14(10)18/h3-8H,1-2H3,(H,20,24).
What are the key properties of 3-(2,3-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-(2,3-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 349.36 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenyl)-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 42534658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).