3-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]benzonitrile

C19H19N5OS — CID 71142135

IUPAC3-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)c1
InChIInChI=1S/C19H19N5OS/c20-13-15-6-4-7-16(12-15)17-14-24(22-21-17)11-3-1-2-9-23-10-5-8-18(25)19(23)26/h4-8,10,12,14,25H,1-3,9,11H2
InChIKeyQQYCFXUASOHQCY-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.92
Rot. Bonds7

About 3-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]benzonitrile

3-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]benzonitrile (PubChem CID 71142135) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]benzonitrile
PubChem CID71142135
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name3-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)c1
InChIInChI=1S/C19H19N5OS/c20-13-15-6-4-7-16(12-15)17-14-24(22-21-17)11-3-1-2-9-23-10-5-8-18(25)19(23)26/h4-8,10,12,14,25H,1-3,9,11H2
InChIKeyQQYCFXUASOHQCY-UHFFFAOYSA-N
XLogP3.92
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.92
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 3-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]benzonitrile?
The IUPAC name of 3-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]benzonitrile (CID 71142135) is 3-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]benzonitrile?
The canonical SMILES for 3-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]benzonitrile is N#Cc1cccc(-c2cn(CCCCCn3cccc(O)c3=S)nn2)c1.
What is the InChIKey of 3-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]benzonitrile?
The InChIKey is QQYCFXUASOHQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c20-13-15-6-4-7-16(12-15)17-14-24(22-21-17)11-3-1-2-9-23-10-5-8-18(25)19(23)26/h4-8,10,12,14,25H,1-3,9,11H2.
What are the key properties of 3-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]benzonitrile?
3-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]benzonitrile has a molecular weight of 365.46 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(3-hydroxy-2-sulfanylidene-1-pyridinyl)pentyl]triazol-4-yl]benzonitrile is sourced from PubChem (CID 71142135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).