3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile

C16H13N3OS — CID 60515102

IUPAC3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile
SMILESN#Cc1cccc(OCCSc2ncc3ccccn23)c1
InChIInChI=1S/C16H13N3OS/c17-11-13-4-3-6-15(10-13)20-8-9-21-16-18-12-14-5-1-2-7-19(14)16/h1-7,10,12H,8-9H2
InChIKeyHKVSHHGGZBENDU-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.38
Rot. Bonds5

About 3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile

3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile (PubChem CID 60515102) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile.

Molecular Properties

Compound Name3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile
PubChem CID60515102
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile
SMILESN#Cc1cccc(OCCSc2ncc3ccccn23)c1
InChIInChI=1S/C16H13N3OS/c17-11-13-4-3-6-15(10-13)20-8-9-21-16-18-12-14-5-1-2-7-19(14)16/h1-7,10,12H,8-9H2
InChIKeyHKVSHHGGZBENDU-UHFFFAOYSA-N
XLogP3.38
TPSA50.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile?
The IUPAC name of 3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile (CID 60515102) is 3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile.
What is the SMILES notation for 3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile?
The canonical SMILES for 3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile is N#Cc1cccc(OCCSc2ncc3ccccn23)c1.
What is the InChIKey of 3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile?
The InChIKey is HKVSHHGGZBENDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c17-11-13-4-3-6-15(10-13)20-8-9-21-16-18-12-14-5-1-2-7-19(14)16/h1-7,10,12H,8-9H2.
What are the key properties of 3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile?
3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile has a molecular weight of 295.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile is sourced from PubChem (CID 60515102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).