1-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3-thiol

C15H14F3N3S — CID 87485549

IUPAC1-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3-thiol
SMILESFC(F)(F)c1ccc(N2C(S)NCN2c2ccccc2)cc1
InChIInChI=1S/C15H14F3N3S/c16-15(17,18)11-6-8-13(9-7-11)21-14(22)19-10-20(21)12-4-2-1-3-5-12/h1-9,14,19,22H,10H2
InChIKeyHYGZWUYUWJZRGC-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.71
Rot. Bonds2

About 1-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3-thiol

1-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3-thiol (PubChem CID 87485549) has the molecular formula C15H14F3N3S and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3-thiol.

Molecular Properties

Compound Name1-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3-thiol
PubChem CID87485549
Molecular FormulaC15H14F3N3S
Molecular Weight325.36 g/mol
Exact Mass325.09
IUPAC Name1-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3-thiol
SMILESFC(F)(F)c1ccc(N2C(S)NCN2c2ccccc2)cc1
InChIInChI=1S/C15H14F3N3S/c16-15(17,18)11-6-8-13(9-7-11)21-14(22)19-10-20(21)12-4-2-1-3-5-12/h1-9,14,19,22H,10H2
InChIKeyHYGZWUYUWJZRGC-UHFFFAOYSA-N
XLogP3.71
TPSA18.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3-thiol?
The IUPAC name of 1-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3-thiol (CID 87485549) is 1-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3-thiol.
What is the SMILES notation for 1-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3-thiol?
The canonical SMILES for 1-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3-thiol is FC(F)(F)c1ccc(N2C(S)NCN2c2ccccc2)cc1.
What is the InChIKey of 1-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3-thiol?
The InChIKey is HYGZWUYUWJZRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3S/c16-15(17,18)11-6-8-13(9-7-11)21-14(22)19-10-20(21)12-4-2-1-3-5-12/h1-9,14,19,22H,10H2.
What are the key properties of 1-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3-thiol?
1-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3-thiol has a molecular weight of 325.36 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3-thiol is sourced from PubChem (CID 87485549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).