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

C11H13FN4S — CID 865045

IUPAC4-ethyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CNc2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C11H13FN4S/c1-2-16-10(14-15-11(16)17)7-13-9-5-3-8(12)4-6-9/h3-6,13H,2,7H2,1H3,(H,15,17)
InChIKeyAGGCBVLRTGCWIH-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.71
Rot. Bonds4

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

4-ethyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 865045) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-ethyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID865045
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name4-ethyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CNc2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C11H13FN4S/c1-2-16-10(14-15-11(16)17)7-13-9-5-3-8(12)4-6-9/h3-6,13H,2,7H2,1H3,(H,15,17)
InChIKeyAGGCBVLRTGCWIH-UHFFFAOYSA-N
XLogP2.71
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.71
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-ethyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione (CID 865045) is 4-ethyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione is CCn1c(CNc2ccc(F)cc2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AGGCBVLRTGCWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-2-16-10(14-15-11(16)17)7-13-9-5-3-8(12)4-6-9/h3-6,13H,2,7H2,1H3,(H,15,17).
What are the key properties of 4-ethyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione?
4-ethyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 252.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(4-fluoroanilino)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 865045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).