4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione

C16H10ClF4N3OS — CID 5253513

IUPAC4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)C(F)(F)Oc1cccc(-c2n[nH]c(=S)n2-c2cccc(Cl)c2)c1
InChIInChI=1S/C16H10ClF4N3OS/c17-10-4-2-5-11(8-10)24-13(22-23-15(24)26)9-3-1-6-12(7-9)25-16(20,21)14(18)19/h1-8,14H,(H,23,26)
InChIKeyALZCJFWOTHEAFH-UHFFFAOYSA-N
MW403.79 g/mol
LogP5.49
Rot. Bonds5

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

4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 5253513) has the molecular formula C16H10ClF4N3OS and a molecular weight of 403.79 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID5253513
Molecular FormulaC16H10ClF4N3OS
Molecular Weight403.79 g/mol
Exact Mass403.02
IUPAC Name4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione
SMILESFC(F)C(F)(F)Oc1cccc(-c2n[nH]c(=S)n2-c2cccc(Cl)c2)c1
InChIInChI=1S/C16H10ClF4N3OS/c17-10-4-2-5-11(8-10)24-13(22-23-15(24)26)9-3-1-6-12(7-9)25-16(20,21)14(18)19/h1-8,14H,(H,23,26)
InChIKeyALZCJFWOTHEAFH-UHFFFAOYSA-N
XLogP5.49
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.79
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione (CID 5253513) is 4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione is FC(F)C(F)(F)Oc1cccc(-c2n[nH]c(=S)n2-c2cccc(Cl)c2)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ALZCJFWOTHEAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4N3OS/c17-10-4-2-5-11(8-10)24-13(22-23-15(24)26)9-3-1-6-12(7-9)25-16(20,21)14(18)19/h1-8,14H,(H,23,26).
What are the key properties of 4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 403.79 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5253513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).