4-(3-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione

C16H13F2N3S2 — CID 17374110

IUPAC4-(3-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(CSCc2n[nH]c(=S)n2-c2cccc(F)c2)cc1
InChIInChI=1S/C16H13F2N3S2/c17-12-6-4-11(5-7-12)9-23-10-15-19-20-16(22)21(15)14-3-1-2-13(18)8-14/h1-8H,9-10H2,(H,20,22)
InChIKeyHEYLKTIPKTUTPB-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.64
Rot. Bonds5

About 4-(3-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione

4-(3-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 17374110) has the molecular formula C16H13F2N3S2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
PubChem CID17374110
Molecular FormulaC16H13F2N3S2
Molecular Weight349.43 g/mol
Exact Mass349.05
IUPAC Name4-(3-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(CSCc2n[nH]c(=S)n2-c2cccc(F)c2)cc1
InChIInChI=1S/C16H13F2N3S2/c17-12-6-4-11(5-7-12)9-23-10-15-19-20-16(22)21(15)14-3-1-2-13(18)8-14/h1-8H,9-10H2,(H,20,22)
InChIKeyHEYLKTIPKTUTPB-UHFFFAOYSA-N
XLogP4.64
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.64
H-Bond Donors ≤ 51
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-(3-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione (CID 17374110) is 4-(3-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione is Fc1ccc(CSCc2n[nH]c(=S)n2-c2cccc(F)c2)cc1.
What is the InChIKey of 4-(3-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is HEYLKTIPKTUTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3S2/c17-12-6-4-11(5-7-12)9-23-10-15-19-20-16(22)21(15)14-3-1-2-13(18)8-14/h1-8H,9-10H2,(H,20,22).
What are the key properties of 4-(3-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
4-(3-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 349.43 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-3-[(4-fluorophenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17374110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).