4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione

C16H12F3N3O2S — CID 2744926

IUPAC4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3ccc(OC(F)(F)F)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H12F3N3O2S/c1-23-12-8-4-11(5-9-12)22-14(20-21-15(22)25)10-2-6-13(7-3-10)24-16(17,18)19/h2-9H,1H3,(H,21,25)
InChIKeyGVQIHKFFXLIWGG-UHFFFAOYSA-N
MW367.35 g/mol
LogP4.50
Rot. Bonds4

About 4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione

4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2744926) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID2744926
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC Name4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3ccc(OC(F)(F)F)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H12F3N3O2S/c1-23-12-8-4-11(5-9-12)22-14(20-21-15(22)25)10-2-6-13(7-3-10)24-16(17,18)19/h2-9H,1H3,(H,21,25)
InChIKeyGVQIHKFFXLIWGG-UHFFFAOYSA-N
XLogP4.50
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 54.50
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 4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione (CID 2744926) is 4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(-c3ccc(OC(F)(F)F)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GVQIHKFFXLIWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c1-23-12-8-4-11(5-9-12)22-14(20-21-15(22)25)10-2-6-13(7-3-10)24-16(17,18)19/h2-9H,1H3,(H,21,25).
What are the key properties of 4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 367.35 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2744926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).