1-[5-[4-[4-(dimethylamino)phenyl]triazol-1-yl]pentyl]-3-hydroxypyridine-2-thione

C20H25N5OS — CID 71142108

IUPAC1-[5-[4-[4-(dimethylamino)phenyl]triazol-1-yl]pentyl]-3-hydroxypyridine-2-thione
SMILESCN(C)c1ccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)cc1
InChIInChI=1S/C20H25N5OS/c1-23(2)17-10-8-16(9-11-17)18-15-25(22-21-18)14-5-3-4-12-24-13-6-7-19(26)20(24)27/h6-11,13,15,26H,3-5,12,14H2,1-2H3
InChIKeyCMJDUBQSUILDAG-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.12
Rot. Bonds8

About 1-[5-[4-[4-(dimethylamino)phenyl]triazol-1-yl]pentyl]-3-hydroxypyridine-2-thione

1-[5-[4-[4-(dimethylamino)phenyl]triazol-1-yl]pentyl]-3-hydroxypyridine-2-thione (PubChem CID 71142108) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-[5-[4-[4-(dimethylamino)phenyl]triazol-1-yl]pentyl]-3-hydroxypyridine-2-thione.

Molecular Properties

Compound Name1-[5-[4-[4-(dimethylamino)phenyl]triazol-1-yl]pentyl]-3-hydroxypyridine-2-thione
PubChem CID71142108
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name1-[5-[4-[4-(dimethylamino)phenyl]triazol-1-yl]pentyl]-3-hydroxypyridine-2-thione
SMILESCN(C)c1ccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)cc1
InChIInChI=1S/C20H25N5OS/c1-23(2)17-10-8-16(9-11-17)18-15-25(22-21-18)14-5-3-4-12-24-13-6-7-19(26)20(24)27/h6-11,13,15,26H,3-5,12,14H2,1-2H3
InChIKeyCMJDUBQSUILDAG-UHFFFAOYSA-N
XLogP4.12
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[5-[4-[4-(dimethylamino)phenyl]triazol-1-yl]pentyl]-3-hydroxypyridine-2-thione?
The IUPAC name of 1-[5-[4-[4-(dimethylamino)phenyl]triazol-1-yl]pentyl]-3-hydroxypyridine-2-thione (CID 71142108) is 1-[5-[4-[4-(dimethylamino)phenyl]triazol-1-yl]pentyl]-3-hydroxypyridine-2-thione.
What is the SMILES notation for 1-[5-[4-[4-(dimethylamino)phenyl]triazol-1-yl]pentyl]-3-hydroxypyridine-2-thione?
The canonical SMILES for 1-[5-[4-[4-(dimethylamino)phenyl]triazol-1-yl]pentyl]-3-hydroxypyridine-2-thione is CN(C)c1ccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)cc1.
What is the InChIKey of 1-[5-[4-[4-(dimethylamino)phenyl]triazol-1-yl]pentyl]-3-hydroxypyridine-2-thione?
The InChIKey is CMJDUBQSUILDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-23(2)17-10-8-16(9-11-17)18-15-25(22-21-18)14-5-3-4-12-24-13-6-7-19(26)20(24)27/h6-11,13,15,26H,3-5,12,14H2,1-2H3.
What are the key properties of 1-[5-[4-[4-(dimethylamino)phenyl]triazol-1-yl]pentyl]-3-hydroxypyridine-2-thione?
1-[5-[4-[4-(dimethylamino)phenyl]triazol-1-yl]pentyl]-3-hydroxypyridine-2-thione has a molecular weight of 383.52 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[4-(dimethylamino)phenyl]triazol-1-yl]pentyl]-3-hydroxypyridine-2-thione is sourced from PubChem (CID 71142108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).