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

C16H14FN3O2S — CID 56683997

IUPAC3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C16H14FN3O2S/c1-21-13-8-3-10(9-14(13)22-2)15-18-19-16(23)20(15)12-6-4-11(17)5-7-12/h3-9H,1-2H3,(H,19,23)
InChIKeyXFFISLYONPJSSJ-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.75
Rot. Bonds4

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

3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 56683997) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID56683997
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Name3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C16H14FN3O2S/c1-21-13-8-3-10(9-14(13)22-2)15-18-19-16(23)20(15)12-6-4-11(17)5-7-12/h3-9H,1-2H3,(H,19,23)
InChIKeyXFFISLYONPJSSJ-UHFFFAOYSA-N
XLogP3.75
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 115390850
4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2196284
4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 2744926
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
4-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 949684
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5202512
1-[4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
CID 704743
4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 113299972
4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 107622235
3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole
CID 19587583
3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 789064
4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 156612654

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 56683997) is 3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2-c2ccc(F)cc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XFFISLYONPJSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c1-21-13-8-3-10(9-14(13)22-2)15-18-19-16(23)20(15)12-6-4-11(17)5-7-12/h3-9H,1-2H3,(H,19,23).
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 331.37 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 56683997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).