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

C14H12N4OS — CID 71142031

IUPAC3-hydroxy-1-[(4-phenyltriazol-1-yl)methyl]pyridine-2-thione
SMILESOc1cccn(Cn2cc(-c3ccccc3)nn2)c1=S
InChIInChI=1S/C14H12N4OS/c19-13-7-4-8-17(14(13)20)10-18-9-12(15-16-18)11-5-2-1-3-6-11/h1-9,19H,10H2
InChIKeyYXJPCJMLGACYSN-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.69
Rot. Bonds3

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

3-hydroxy-1-[(4-phenyltriazol-1-yl)methyl]pyridine-2-thione (PubChem CID 71142031) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-hydroxy-1-[(4-phenyltriazol-1-yl)methyl]pyridine-2-thione.

Molecular Properties

Compound Name3-hydroxy-1-[(4-phenyltriazol-1-yl)methyl]pyridine-2-thione
PubChem CID71142031
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name3-hydroxy-1-[(4-phenyltriazol-1-yl)methyl]pyridine-2-thione
SMILESOc1cccn(Cn2cc(-c3ccccc3)nn2)c1=S
InChIInChI=1S/C14H12N4OS/c19-13-7-4-8-17(14(13)20)10-18-9-12(15-16-18)11-5-2-1-3-6-11/h1-9,19H,10H2
InChIKeyYXJPCJMLGACYSN-UHFFFAOYSA-N
XLogP2.69
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.69
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-[(4-phenyltriazol-1-yl)methyl]pyridine-2-thione?
The IUPAC name of 3-hydroxy-1-[(4-phenyltriazol-1-yl)methyl]pyridine-2-thione (CID 71142031) is 3-hydroxy-1-[(4-phenyltriazol-1-yl)methyl]pyridine-2-thione.
What is the SMILES notation for 3-hydroxy-1-[(4-phenyltriazol-1-yl)methyl]pyridine-2-thione?
The canonical SMILES for 3-hydroxy-1-[(4-phenyltriazol-1-yl)methyl]pyridine-2-thione is Oc1cccn(Cn2cc(-c3ccccc3)nn2)c1=S.
What is the InChIKey of 3-hydroxy-1-[(4-phenyltriazol-1-yl)methyl]pyridine-2-thione?
The InChIKey is YXJPCJMLGACYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS/c19-13-7-4-8-17(14(13)20)10-18-9-12(15-16-18)11-5-2-1-3-6-11/h1-9,19H,10H2.
What are the key properties of 3-hydroxy-1-[(4-phenyltriazol-1-yl)methyl]pyridine-2-thione?
3-hydroxy-1-[(4-phenyltriazol-1-yl)methyl]pyridine-2-thione has a molecular weight of 284.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(4-phenyltriazol-1-yl)methyl]pyridine-2-thione is sourced from PubChem (CID 71142031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).