2-(1-benzylsulfanylpyrrolo[1,2-a]pyrazin-6-yl)acetonitrile

C16H13N3S — CID 15662201

IUPAC2-(1-benzylsulfanylpyrrolo[1,2-a]pyrazin-6-yl)acetonitrile
SMILESN#CCc1ccc2c(SCc3ccccc3)nccn12
InChIInChI=1S/C16H13N3S/c17-9-8-14-6-7-15-16(18-10-11-19(14)15)20-12-13-4-2-1-3-5-13/h1-7,10-11H,8,12H2
InChIKeyAOTZDBAGBQIUOD-UHFFFAOYSA-N
MW279.37 g/mol
LogP3.69
Rot. Bonds4

About 2-(1-benzylsulfanylpyrrolo[1,2-a]pyrazin-6-yl)acetonitrile

2-(1-benzylsulfanylpyrrolo[1,2-a]pyrazin-6-yl)acetonitrile (PubChem CID 15662201) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-(1-benzylsulfanylpyrrolo[1,2-a]pyrazin-6-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-benzylsulfanylpyrrolo[1,2-a]pyrazin-6-yl)acetonitrile
PubChem CID15662201
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC Name2-(1-benzylsulfanylpyrrolo[1,2-a]pyrazin-6-yl)acetonitrile
SMILESN#CCc1ccc2c(SCc3ccccc3)nccn12
InChIInChI=1S/C16H13N3S/c17-9-8-14-6-7-15-16(18-10-11-19(14)15)20-12-13-4-2-1-3-5-13/h1-7,10-11H,8,12H2
InChIKeyAOTZDBAGBQIUOD-UHFFFAOYSA-N
XLogP3.69
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylsulfanylpyrrolo[1,2-a]pyrazin-6-yl)acetonitrile?
The IUPAC name of 2-(1-benzylsulfanylpyrrolo[1,2-a]pyrazin-6-yl)acetonitrile (CID 15662201) is 2-(1-benzylsulfanylpyrrolo[1,2-a]pyrazin-6-yl)acetonitrile.
What is the SMILES notation for 2-(1-benzylsulfanylpyrrolo[1,2-a]pyrazin-6-yl)acetonitrile?
The canonical SMILES for 2-(1-benzylsulfanylpyrrolo[1,2-a]pyrazin-6-yl)acetonitrile is N#CCc1ccc2c(SCc3ccccc3)nccn12.
What is the InChIKey of 2-(1-benzylsulfanylpyrrolo[1,2-a]pyrazin-6-yl)acetonitrile?
The InChIKey is AOTZDBAGBQIUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c17-9-8-14-6-7-15-16(18-10-11-19(14)15)20-12-13-4-2-1-3-5-13/h1-7,10-11H,8,12H2.
What are the key properties of 2-(1-benzylsulfanylpyrrolo[1,2-a]pyrazin-6-yl)acetonitrile?
2-(1-benzylsulfanylpyrrolo[1,2-a]pyrazin-6-yl)acetonitrile has a molecular weight of 279.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylsulfanylpyrrolo[1,2-a]pyrazin-6-yl)acetonitrile is sourced from PubChem (CID 15662201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).