3-hydroxy-1-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-thione

C15H14N4OS — CID 71142082

IUPAC3-hydroxy-1-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-thione
SMILESOc1cccn(CCn2cc(-c3ccccc3)nn2)c1=S
InChIInChI=1S/C15H14N4OS/c20-14-7-4-8-18(15(14)21)9-10-19-11-13(16-17-19)12-5-2-1-3-6-12/h1-8,11,20H,9-10H2
InChIKeyZTZYGFJHFYZACV-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.88
Rot. Bonds4

About 3-hydroxy-1-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-thione

3-hydroxy-1-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-thione (PubChem CID 71142082) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-hydroxy-1-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-thione.

Molecular Properties

Compound Name3-hydroxy-1-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-thione
PubChem CID71142082
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name3-hydroxy-1-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-thione
SMILESOc1cccn(CCn2cc(-c3ccccc3)nn2)c1=S
InChIInChI=1S/C15H14N4OS/c20-14-7-4-8-18(15(14)21)9-10-19-11-13(16-17-19)12-5-2-1-3-6-12/h1-8,11,20H,9-10H2
InChIKeyZTZYGFJHFYZACV-UHFFFAOYSA-N
XLogP2.88
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-hydroxy-1-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-thione?
The IUPAC name of 3-hydroxy-1-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-thione (CID 71142082) is 3-hydroxy-1-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-thione.
What is the SMILES notation for 3-hydroxy-1-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-thione?
The canonical SMILES for 3-hydroxy-1-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-thione is Oc1cccn(CCn2cc(-c3ccccc3)nn2)c1=S.
What is the InChIKey of 3-hydroxy-1-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-thione?
The InChIKey is ZTZYGFJHFYZACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c20-14-7-4-8-18(15(14)21)9-10-19-11-13(16-17-19)12-5-2-1-3-6-12/h1-8,11,20H,9-10H2.
What are the key properties of 3-hydroxy-1-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-thione?
3-hydroxy-1-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-thione has a molecular weight of 298.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-thione is sourced from PubChem (CID 71142082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).