3-hydroxy-1-[6-(4-phenyltriazol-1-yl)hexyl]pyridine-2-thione

C19H22N4OS — CID 71142088

IUPAC3-hydroxy-1-[6-(4-phenyltriazol-1-yl)hexyl]pyridine-2-thione
SMILESOc1cccn(CCCCCCn2cc(-c3ccccc3)nn2)c1=S
InChIInChI=1S/C19H22N4OS/c24-18-11-8-13-22(19(18)25)12-6-1-2-7-14-23-15-17(20-21-23)16-9-4-3-5-10-16/h3-5,8-11,13,15,24H,1-2,6-7,12,14H2
InChIKeyWOLPFDCMYOFWMX-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.44
Rot. Bonds8

About 3-hydroxy-1-[6-(4-phenyltriazol-1-yl)hexyl]pyridine-2-thione

3-hydroxy-1-[6-(4-phenyltriazol-1-yl)hexyl]pyridine-2-thione (PubChem CID 71142088) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-hydroxy-1-[6-(4-phenyltriazol-1-yl)hexyl]pyridine-2-thione.

Molecular Properties

Compound Name3-hydroxy-1-[6-(4-phenyltriazol-1-yl)hexyl]pyridine-2-thione
PubChem CID71142088
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name3-hydroxy-1-[6-(4-phenyltriazol-1-yl)hexyl]pyridine-2-thione
SMILESOc1cccn(CCCCCCn2cc(-c3ccccc3)nn2)c1=S
InChIInChI=1S/C19H22N4OS/c24-18-11-8-13-22(19(18)25)12-6-1-2-7-14-23-15-17(20-21-23)16-9-4-3-5-10-16/h3-5,8-11,13,15,24H,1-2,6-7,12,14H2
InChIKeyWOLPFDCMYOFWMX-UHFFFAOYSA-N
XLogP4.44
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.44
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'}

Analyze 3-hydroxy-1-[6-(4-phenyltriazol-1-yl)hexyl]pyridine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[6-(4-phenyltriazol-1-yl)hexyl]pyridine-2-thione?
The IUPAC name of 3-hydroxy-1-[6-(4-phenyltriazol-1-yl)hexyl]pyridine-2-thione (CID 71142088) is 3-hydroxy-1-[6-(4-phenyltriazol-1-yl)hexyl]pyridine-2-thione.
What is the SMILES notation for 3-hydroxy-1-[6-(4-phenyltriazol-1-yl)hexyl]pyridine-2-thione?
The canonical SMILES for 3-hydroxy-1-[6-(4-phenyltriazol-1-yl)hexyl]pyridine-2-thione is Oc1cccn(CCCCCCn2cc(-c3ccccc3)nn2)c1=S.
What is the InChIKey of 3-hydroxy-1-[6-(4-phenyltriazol-1-yl)hexyl]pyridine-2-thione?
The InChIKey is WOLPFDCMYOFWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c24-18-11-8-13-22(19(18)25)12-6-1-2-7-14-23-15-17(20-21-23)16-9-4-3-5-10-16/h3-5,8-11,13,15,24H,1-2,6-7,12,14H2.
What are the key properties of 3-hydroxy-1-[6-(4-phenyltriazol-1-yl)hexyl]pyridine-2-thione?
3-hydroxy-1-[6-(4-phenyltriazol-1-yl)hexyl]pyridine-2-thione has a molecular weight of 354.48 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[6-(4-phenyltriazol-1-yl)hexyl]pyridine-2-thione is sourced from PubChem (CID 71142088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).