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

C17H15F2N3O2S — CID 42535595

IUPAC3-[(3,5-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(Cc3cc(F)cc(F)c3)n[nH]c2=S)c1
InChIInChI=1S/C17H15F2N3O2S/c1-23-13-3-4-15(24-2)14(9-13)22-16(20-21-17(22)25)7-10-5-11(18)8-12(19)6-10/h3-6,8-9H,7H2,1-2H3,(H,21,25)
InChIKeyQMZVWXYEDBGJDC-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.82
Rot. Bonds5

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

3-[(3,5-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 42535595) has the molecular formula C17H15F2N3O2S and a molecular weight of 363.39 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID42535595
Molecular FormulaC17H15F2N3O2S
Molecular Weight363.39 g/mol
Exact Mass363.09
IUPAC Name3-[(3,5-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(OC)c(-n2c(Cc3cc(F)cc(F)c3)n[nH]c2=S)c1
InChIInChI=1S/C17H15F2N3O2S/c1-23-13-3-4-15(24-2)14(9-13)22-16(20-21-17(22)25)7-10-5-11(18)8-12(19)6-10/h3-6,8-9H,7H2,1-2H3,(H,21,25)
InChIKeyQMZVWXYEDBGJDC-UHFFFAOYSA-N
XLogP3.82
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.82
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-[(3,5-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3,5-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 42535595) is 3-[(3,5-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3,5-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(OC)c(-n2c(Cc3cc(F)cc(F)c3)n[nH]c2=S)c1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QMZVWXYEDBGJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2S/c1-23-13-3-4-15(24-2)14(9-13)22-16(20-21-17(22)25)7-10-5-11(18)8-12(19)6-10/h3-6,8-9H,7H2,1-2H3,(H,21,25).
What are the key properties of 3-[(3,5-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-[(3,5-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 363.39 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 42535595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).