5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2-dihydro-1,2,4-triazole-3-thione

C15H11F3N4S — CID 14951360

IUPAC5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESFC(F)(F)c1cccc(Nc2ccccc2-c2nc(=S)[nH][nH]2)c1
InChIInChI=1S/C15H11F3N4S/c16-15(17,18)9-4-3-5-10(8-9)19-12-7-2-1-6-11(12)13-20-14(23)22-21-13/h1-8,19H,(H2,20,21,22,23)
InChIKeyVFASKMGRICPAPQ-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.90
Rot. Bonds3

About 5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 14951360) has the molecular formula C15H11F3N4S and a molecular weight of 336.34 g/mol. Its IUPAC name is 5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID14951360
Molecular FormulaC15H11F3N4S
Molecular Weight336.34 g/mol
Exact Mass336.07
IUPAC Name5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESFC(F)(F)c1cccc(Nc2ccccc2-c2nc(=S)[nH][nH]2)c1
InChIInChI=1S/C15H11F3N4S/c16-15(17,18)9-4-3-5-10(8-9)19-12-7-2-1-6-11(12)13-20-14(23)22-21-13/h1-8,19H,(H2,20,21,22,23)
InChIKeyVFASKMGRICPAPQ-UHFFFAOYSA-N
XLogP4.90
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 14951360) is 5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2-dihydro-1,2,4-triazole-3-thione is FC(F)(F)c1cccc(Nc2ccccc2-c2nc(=S)[nH][nH]2)c1.
What is the InChIKey of 5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is VFASKMGRICPAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4S/c16-15(17,18)9-4-3-5-10(8-9)19-12-7-2-1-6-11(12)13-20-14(23)22-21-13/h1-8,19H,(H2,20,21,22,23).
What are the key properties of 5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 336.34 g/mol, XLogP of 4.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 14951360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).