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

C16H11F4N3OS — CID 4776200

IUPAC4-phenyl-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-c2ccccc2)c1
InChIInChI=1S/C16H11F4N3OS/c17-14(18)16(19,20)24-12-8-4-5-10(9-12)13-21-22-15(25)23(13)11-6-2-1-3-7-11/h1-9,14H,(H,22,25)
InChIKeyYIFBOCSDZHJDFZ-UHFFFAOYSA-N
MW369.34 g/mol
LogP4.83
Rot. Bonds5

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

4-phenyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4776200) has the molecular formula C16H11F4N3OS and a molecular weight of 369.34 g/mol. Its IUPAC name is 4-phenyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID4776200
Molecular FormulaC16H11F4N3OS
Molecular Weight369.34 g/mol
Exact Mass369.06
IUPAC Name4-phenyl-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-c2ccccc2)c1
InChIInChI=1S/C16H11F4N3OS/c17-14(18)16(19,20)24-12-8-4-5-10(9-12)13-21-22-15(25)23(13)11-6-2-1-3-7-11/h1-9,14H,(H,22,25)
InChIKeyYIFBOCSDZHJDFZ-UHFFFAOYSA-N
XLogP4.83
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.83
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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Related Compounds

4-(3-chlorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 5253513
4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 2725867
3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 692215
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 938443
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
3-(3-phenyl-1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 6419261
1-methoxy-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzene
CID 57101918
4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 2744926
4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 1157490
3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391479
3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 2393489

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione (CID 4776200) is 4-phenyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-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-c2ccccc2)c1.
What is the InChIKey of 4-phenyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is YIFBOCSDZHJDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3OS/c17-14(18)16(19,20)24-12-8-4-5-10(9-12)13-21-22-15(25)23(13)11-6-2-1-3-7-11/h1-9,14H,(H,22,25).
What are the key properties of 4-phenyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione?
4-phenyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 369.34 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4776200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).