3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one

C17H16FN3OS — CID 40689180

IUPAC3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2cccc(F)c2)n1CCc1ccccc1
InChIInChI=1S/C17H16FN3OS/c18-15-8-4-7-14(11-15)12-23-17-20-19-16(22)21(17)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,19,22)
InChIKeyHKEMFSWBBYAGQK-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.25
Rot. Bonds6

About 3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one

3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 40689180) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
PubChem CID40689180
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2cccc(F)c2)n1CCc1ccccc1
InChIInChI=1S/C17H16FN3OS/c18-15-8-4-7-14(11-15)12-23-17-20-19-16(22)21(17)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,19,22)
InChIKeyHKEMFSWBBYAGQK-UHFFFAOYSA-N
XLogP3.25
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (CID 40689180) is 3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2cccc(F)c2)n1CCc1ccccc1.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is HKEMFSWBBYAGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c18-15-8-4-7-14(11-15)12-23-17-20-19-16(22)21(17)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,19,22).
What are the key properties of 3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 329.40 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 40689180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).