4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione

C16H15FN4S — CID 864348

IUPAC4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(NCc2n[nH]c(=S)n2Cc2ccccc2)cc1
InChIInChI=1S/C16H15FN4S/c17-13-6-8-14(9-7-13)18-10-15-19-20-16(22)21(15)11-12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,20,22)
InChIKeyMCKIZJHIFBOOML-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.74
Rot. Bonds5

About 4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione

4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 864348) has the molecular formula C16H15FN4S and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID864348
Molecular FormulaC16H15FN4S
Molecular Weight314.39 g/mol
Exact Mass314.10
IUPAC Name4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(NCc2n[nH]c(=S)n2Cc2ccccc2)cc1
InChIInChI=1S/C16H15FN4S/c17-13-6-8-14(9-7-13)18-10-15-19-20-16(22)21(15)11-12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,20,22)
InChIKeyMCKIZJHIFBOOML-UHFFFAOYSA-N
XLogP3.74
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione (CID 864348) is 4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione is Fc1ccc(NCc2n[nH]c(=S)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is MCKIZJHIFBOOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4S/c17-13-6-8-14(9-7-13)18-10-15-19-20-16(22)21(15)11-12-4-2-1-3-5-12/h1-9,18H,10-11H2,(H,20,22).
What are the key properties of 4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 314.39 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 864348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).