1-(3-fluorophenyl)-2-(2-phenylethyl)-1,2,4-triazolidine-3-thione

C16H16FN3S — CID 87582954

IUPAC1-(3-fluorophenyl)-2-(2-phenylethyl)-1,2,4-triazolidine-3-thione
SMILESFc1cccc(N2CNC(=S)N2CCc2ccccc2)c1
InChIInChI=1S/C16H16FN3S/c17-14-7-4-8-15(11-14)20-12-18-16(21)19(20)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,18,21)
InChIKeyDHJIGUPKMQJGMX-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.94
Rot. Bonds4

About 1-(3-fluorophenyl)-2-(2-phenylethyl)-1,2,4-triazolidine-3-thione

1-(3-fluorophenyl)-2-(2-phenylethyl)-1,2,4-triazolidine-3-thione (PubChem CID 87582954) has the molecular formula C16H16FN3S and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-(2-phenylethyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-(2-phenylethyl)-1,2,4-triazolidine-3-thione
PubChem CID87582954
Molecular FormulaC16H16FN3S
Molecular Weight301.39 g/mol
Exact Mass301.10
IUPAC Name1-(3-fluorophenyl)-2-(2-phenylethyl)-1,2,4-triazolidine-3-thione
SMILESFc1cccc(N2CNC(=S)N2CCc2ccccc2)c1
InChIInChI=1S/C16H16FN3S/c17-14-7-4-8-15(11-14)20-12-18-16(21)19(20)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,18,21)
InChIKeyDHJIGUPKMQJGMX-UHFFFAOYSA-N
XLogP2.94
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(3-fluorophenyl)-2-(2-phenylethyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 1-(3-fluorophenyl)-2-(2-phenylethyl)-1,2,4-triazolidine-3-thione (CID 87582954) is 1-(3-fluorophenyl)-2-(2-phenylethyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 1-(3-fluorophenyl)-2-(2-phenylethyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 1-(3-fluorophenyl)-2-(2-phenylethyl)-1,2,4-triazolidine-3-thione is Fc1cccc(N2CNC(=S)N2CCc2ccccc2)c1.
What is the InChIKey of 1-(3-fluorophenyl)-2-(2-phenylethyl)-1,2,4-triazolidine-3-thione?
The InChIKey is DHJIGUPKMQJGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3S/c17-14-7-4-8-15(11-14)20-12-18-16(21)19(20)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,18,21).
What are the key properties of 1-(3-fluorophenyl)-2-(2-phenylethyl)-1,2,4-triazolidine-3-thione?
1-(3-fluorophenyl)-2-(2-phenylethyl)-1,2,4-triazolidine-3-thione has a molecular weight of 301.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-(2-phenylethyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 87582954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).