3-phenyl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C16H11F3N4S — CID 5350380

IUPAC3-phenyl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C16H11F3N4S/c17-16(18,19)13-9-5-4-8-12(13)10-20-23-14(21-22-15(23)24)11-6-2-1-3-7-11/h1-10H,(H,22,24)/b20-10+
InChIKeyZXCRDFBUXNDEIX-KEBDBYFISA-N
MW348.35 g/mol
LogP4.51
Rot. Bonds3

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

3-phenyl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 5350380) has the molecular formula C16H11F3N4S and a molecular weight of 348.35 g/mol. Its IUPAC name is 3-phenyl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-phenyl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID5350380
Molecular FormulaC16H11F3N4S
Molecular Weight348.35 g/mol
Exact Mass348.07
IUPAC Name3-phenyl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)c1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C16H11F3N4S/c17-16(18,19)13-9-5-4-8-12(13)10-20-23-14(21-22-15(23)24)11-6-2-1-3-7-11/h1-10H,(H,22,24)/b20-10+
InChIKeyZXCRDFBUXNDEIX-KEBDBYFISA-N
XLogP4.51
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-phenyl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 5350380) is 3-phenyl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-phenyl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-phenyl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is FC(F)(F)c1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 3-phenyl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ZXCRDFBUXNDEIX-KEBDBYFISA-N. The full InChI is InChI=1S/C16H11F3N4S/c17-16(18,19)13-9-5-4-8-12(13)10-20-23-14(21-22-15(23)24)11-6-2-1-3-7-11/h1-10H,(H,22,24)/b20-10+.
What are the key properties of 3-phenyl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-phenyl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 348.35 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5350380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).