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

C17H18N4OS — CID 71142130

IUPAC3-hydroxy-1-[4-(4-phenyltriazol-1-yl)butyl]pyridine-2-thione
SMILESOc1cccn(CCCCn2cc(-c3ccccc3)nn2)c1=S
InChIInChI=1S/C17H18N4OS/c22-16-9-6-11-20(17(16)23)10-4-5-12-21-13-15(18-19-21)14-7-2-1-3-8-14/h1-3,6-9,11,13,22H,4-5,10,12H2
InChIKeyOCHYGOUFGBVTNW-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.66
Rot. Bonds6

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

3-hydroxy-1-[4-(4-phenyltriazol-1-yl)butyl]pyridine-2-thione (PubChem CID 71142130) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 3-hydroxy-1-[4-(4-phenyltriazol-1-yl)butyl]pyridine-2-thione.

Molecular Properties

Compound Name3-hydroxy-1-[4-(4-phenyltriazol-1-yl)butyl]pyridine-2-thione
PubChem CID71142130
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name3-hydroxy-1-[4-(4-phenyltriazol-1-yl)butyl]pyridine-2-thione
SMILESOc1cccn(CCCCn2cc(-c3ccccc3)nn2)c1=S
InChIInChI=1S/C17H18N4OS/c22-16-9-6-11-20(17(16)23)10-4-5-12-21-13-15(18-19-21)14-7-2-1-3-8-14/h1-3,6-9,11,13,22H,4-5,10,12H2
InChIKeyOCHYGOUFGBVTNW-UHFFFAOYSA-N
XLogP3.66
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-1-[(1-phenyltriazol-4-yl)methyl]pyridine-2-thione
CID 71139142
4-[1-[5-(3-Hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]benzonitrile
CID 71142092
3-Hydroxy-1-[5-[4-(2-methylphenyl)triazol-1-yl]pentyl]pyridine-2-thione
CID 71142094
1-[[1-[4-(Dimethylamino)phenyl]triazol-4-yl]methyl]-3-hydroxypyridine-2-thione
CID 71142106
1-[5-[4-[3-(Trifluoromethyl)-4-cyanophenyl]-1H-1,2,3-triazole-1-yl]pentyl]-3-hydroxypyridine-2(1H)-thione
CID 71142109
3-Hydroxy-1-[5-[4-(4-methylphenyl)triazol-1-yl]pentyl]pyridine-2-thione
CID 71142131
3-[1-[5-(3-Hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]benzonitrile
CID 71142135
3-Hydroxy-1-[7-(4-phenyltriazol-1-yl)heptyl]pyridine-2-thione
CID 76314009
3-Hydroxy-1-[5-(4-phenyltriazol-1-yl)pentyl]pyridine-2-thione
CID 76335755
1-(Cyclohexylmethyl)-4-phenyltriazole
CID 24793749
3-Hydroxy-1-[3-(4-phenyltriazol-1-yl)propyl]pyridine-2-thione
CID 71142065
3-Hydroxy-1-[2-(4-phenyltriazol-1-yl)ethyl]pyridine-2-thione
CID 71142082

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[4-(4-phenyltriazol-1-yl)butyl]pyridine-2-thione?
The IUPAC name of 3-hydroxy-1-[4-(4-phenyltriazol-1-yl)butyl]pyridine-2-thione (CID 71142130) is 3-hydroxy-1-[4-(4-phenyltriazol-1-yl)butyl]pyridine-2-thione.
What is the SMILES notation for 3-hydroxy-1-[4-(4-phenyltriazol-1-yl)butyl]pyridine-2-thione?
The canonical SMILES for 3-hydroxy-1-[4-(4-phenyltriazol-1-yl)butyl]pyridine-2-thione is Oc1cccn(CCCCn2cc(-c3ccccc3)nn2)c1=S.
What is the InChIKey of 3-hydroxy-1-[4-(4-phenyltriazol-1-yl)butyl]pyridine-2-thione?
The InChIKey is OCHYGOUFGBVTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c22-16-9-6-11-20(17(16)23)10-4-5-12-21-13-15(18-19-21)14-7-2-1-3-8-14/h1-3,6-9,11,13,22H,4-5,10,12H2.
What are the key properties of 3-hydroxy-1-[4-(4-phenyltriazol-1-yl)butyl]pyridine-2-thione?
3-hydroxy-1-[4-(4-phenyltriazol-1-yl)butyl]pyridine-2-thione has a molecular weight of 326.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[4-(4-phenyltriazol-1-yl)butyl]pyridine-2-thione is sourced from PubChem (CID 71142130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).