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

C16H15FN4S — CID 865409

IUPAC3-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(CNc3ccc(F)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H15FN4S/c1-11-2-8-14(9-3-11)21-15(19-20-16(21)22)10-18-13-6-4-12(17)5-7-13/h2-9,18H,10H2,1H3,(H,20,22)
InChIKeyWQWXKHFBDRDWKS-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.99
Rot. Bonds4

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

3-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 865409) has the molecular formula C16H15FN4S and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID865409
Molecular FormulaC16H15FN4S
Molecular Weight314.39 g/mol
Exact Mass314.10
IUPAC Name3-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(CNc3ccc(F)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C16H15FN4S/c1-11-2-8-14(9-3-11)21-15(19-20-16(21)22)10-18-13-6-4-12(17)5-7-13/h2-9,18H,10H2,1H3,(H,20,22)
InChIKeyWQWXKHFBDRDWKS-UHFFFAOYSA-N
XLogP3.99
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.99
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 3-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 865409) is 3-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(CNc3ccc(F)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 3-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WQWXKHFBDRDWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4S/c1-11-2-8-14(9-3-11)21-15(19-20-16(21)22)10-18-13-6-4-12(17)5-7-13/h2-9,18H,10H2,1H3,(H,20,22).
What are the key properties of 3-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 314.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 865409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).