5-phenyl-1,2,4-triazolidine-3-thiol

C8H11N3S — CID 170906656

IUPAC5-phenyl-1,2,4-triazolidine-3-thiol
SMILESSC1NNC(c2ccccc2)N1
InChIInChI=1S/C8H11N3S/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5,7-12H
InChIKeySOWRACXOLAYVID-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.60
Rot. Bonds1

About 5-phenyl-1,2,4-triazolidine-3-thiol

5-phenyl-1,2,4-triazolidine-3-thiol (PubChem CID 170906656) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 5-phenyl-1,2,4-triazolidine-3-thiol.

Molecular Properties

Compound Name5-phenyl-1,2,4-triazolidine-3-thiol
PubChem CID170906656
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name5-phenyl-1,2,4-triazolidine-3-thiol
SMILESSC1NNC(c2ccccc2)N1
InChIInChI=1S/C8H11N3S/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5,7-12H
InChIKeySOWRACXOLAYVID-UHFFFAOYSA-N
XLogP0.60
TPSA36.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.60
H-Bond Donors ≤ 54
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 5-phenyl-1,2,4-triazolidine-3-thiol?
The IUPAC name of 5-phenyl-1,2,4-triazolidine-3-thiol (CID 170906656) is 5-phenyl-1,2,4-triazolidine-3-thiol.
What is the SMILES notation for 5-phenyl-1,2,4-triazolidine-3-thiol?
The canonical SMILES for 5-phenyl-1,2,4-triazolidine-3-thiol is SC1NNC(c2ccccc2)N1.
What is the InChIKey of 5-phenyl-1,2,4-triazolidine-3-thiol?
The InChIKey is SOWRACXOLAYVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5,7-12H.
What are the key properties of 5-phenyl-1,2,4-triazolidine-3-thiol?
5-phenyl-1,2,4-triazolidine-3-thiol has a molecular weight of 181.26 g/mol, XLogP of 0.60, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1,2,4-triazolidine-3-thiol is sourced from PubChem (CID 170906656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).