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

C16H17N5OS — CID 71142106

IUPAC1-[[1-[4-(dimethylamino)phenyl]triazol-4-yl]methyl]-3-hydroxypyridine-2-thione
SMILESCN(C)c1ccc(-n2cc(Cn3cccc(O)c3=S)nn2)cc1
InChIInChI=1S/C16H17N5OS/c1-19(2)13-5-7-14(8-6-13)21-11-12(17-18-21)10-20-9-3-4-15(22)16(20)23/h3-9,11,22H,10H2,1-2H3
InChIKeyVARHYESHZAMQSG-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.62
Rot. Bonds4

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

1-[[1-[4-(dimethylamino)phenyl]triazol-4-yl]methyl]-3-hydroxypyridine-2-thione (PubChem CID 71142106) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[[1-[4-(dimethylamino)phenyl]triazol-4-yl]methyl]-3-hydroxypyridine-2-thione.

Molecular Properties

Compound Name1-[[1-[4-(dimethylamino)phenyl]triazol-4-yl]methyl]-3-hydroxypyridine-2-thione
PubChem CID71142106
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name1-[[1-[4-(dimethylamino)phenyl]triazol-4-yl]methyl]-3-hydroxypyridine-2-thione
SMILESCN(C)c1ccc(-n2cc(Cn3cccc(O)c3=S)nn2)cc1
InChIInChI=1S/C16H17N5OS/c1-19(2)13-5-7-14(8-6-13)21-11-12(17-18-21)10-20-9-3-4-15(22)16(20)23/h3-9,11,22H,10H2,1-2H3
InChIKeyVARHYESHZAMQSG-UHFFFAOYSA-N
XLogP2.62
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-(dimethylamino)phenyl]triazol-4-yl]methyl]-3-hydroxypyridine-2-thione?
The IUPAC name of 1-[[1-[4-(dimethylamino)phenyl]triazol-4-yl]methyl]-3-hydroxypyridine-2-thione (CID 71142106) is 1-[[1-[4-(dimethylamino)phenyl]triazol-4-yl]methyl]-3-hydroxypyridine-2-thione.
What is the SMILES notation for 1-[[1-[4-(dimethylamino)phenyl]triazol-4-yl]methyl]-3-hydroxypyridine-2-thione?
The canonical SMILES for 1-[[1-[4-(dimethylamino)phenyl]triazol-4-yl]methyl]-3-hydroxypyridine-2-thione is CN(C)c1ccc(-n2cc(Cn3cccc(O)c3=S)nn2)cc1.
What is the InChIKey of 1-[[1-[4-(dimethylamino)phenyl]triazol-4-yl]methyl]-3-hydroxypyridine-2-thione?
The InChIKey is VARHYESHZAMQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-19(2)13-5-7-14(8-6-13)21-11-12(17-18-21)10-20-9-3-4-15(22)16(20)23/h3-9,11,22H,10H2,1-2H3.
What are the key properties of 1-[[1-[4-(dimethylamino)phenyl]triazol-4-yl]methyl]-3-hydroxypyridine-2-thione?
1-[[1-[4-(dimethylamino)phenyl]triazol-4-yl]methyl]-3-hydroxypyridine-2-thione has a molecular weight of 327.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-(dimethylamino)phenyl]triazol-4-yl]methyl]-3-hydroxypyridine-2-thione is sourced from PubChem (CID 71142106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).