3-hydroxy-1-[5-[4-(2-methylphenyl)triazol-1-yl]pentyl]pyridine-2-thione

C19H22N4OS — CID 71142094

IUPAC3-hydroxy-1-[5-[4-(2-methylphenyl)triazol-1-yl]pentyl]pyridine-2-thione
SMILESCc1ccccc1-c1cn(CCCCCn2cccc(O)c2=S)nn1
InChIInChI=1S/C19H22N4OS/c1-15-8-3-4-9-16(15)17-14-23(21-20-17)13-6-2-5-11-22-12-7-10-18(24)19(22)25/h3-4,7-10,12,14,24H,2,5-6,11,13H2,1H3
InChIKeyZZQIKZUTAYUCEC-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.36
Rot. Bonds7

About 3-hydroxy-1-[5-[4-(2-methylphenyl)triazol-1-yl]pentyl]pyridine-2-thione

3-hydroxy-1-[5-[4-(2-methylphenyl)triazol-1-yl]pentyl]pyridine-2-thione (PubChem CID 71142094) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-hydroxy-1-[5-[4-(2-methylphenyl)triazol-1-yl]pentyl]pyridine-2-thione.

Molecular Properties

Compound Name3-hydroxy-1-[5-[4-(2-methylphenyl)triazol-1-yl]pentyl]pyridine-2-thione
PubChem CID71142094
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name3-hydroxy-1-[5-[4-(2-methylphenyl)triazol-1-yl]pentyl]pyridine-2-thione
SMILESCc1ccccc1-c1cn(CCCCCn2cccc(O)c2=S)nn1
InChIInChI=1S/C19H22N4OS/c1-15-8-3-4-9-16(15)17-14-23(21-20-17)13-6-2-5-11-22-12-7-10-18(24)19(22)25/h3-4,7-10,12,14,24H,2,5-6,11,13H2,1H3
InChIKeyZZQIKZUTAYUCEC-UHFFFAOYSA-N
XLogP4.36
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[5-[4-(2-methylphenyl)triazol-1-yl]pentyl]pyridine-2-thione?
The IUPAC name of 3-hydroxy-1-[5-[4-(2-methylphenyl)triazol-1-yl]pentyl]pyridine-2-thione (CID 71142094) is 3-hydroxy-1-[5-[4-(2-methylphenyl)triazol-1-yl]pentyl]pyridine-2-thione.
What is the SMILES notation for 3-hydroxy-1-[5-[4-(2-methylphenyl)triazol-1-yl]pentyl]pyridine-2-thione?
The canonical SMILES for 3-hydroxy-1-[5-[4-(2-methylphenyl)triazol-1-yl]pentyl]pyridine-2-thione is Cc1ccccc1-c1cn(CCCCCn2cccc(O)c2=S)nn1.
What is the InChIKey of 3-hydroxy-1-[5-[4-(2-methylphenyl)triazol-1-yl]pentyl]pyridine-2-thione?
The InChIKey is ZZQIKZUTAYUCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-15-8-3-4-9-16(15)17-14-23(21-20-17)13-6-2-5-11-22-12-7-10-18(24)19(22)25/h3-4,7-10,12,14,24H,2,5-6,11,13H2,1H3.
What are the key properties of 3-hydroxy-1-[5-[4-(2-methylphenyl)triazol-1-yl]pentyl]pyridine-2-thione?
3-hydroxy-1-[5-[4-(2-methylphenyl)triazol-1-yl]pentyl]pyridine-2-thione has a molecular weight of 354.48 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[5-[4-(2-methylphenyl)triazol-1-yl]pentyl]pyridine-2-thione is sourced from PubChem (CID 71142094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).