2-(5-benzylsulfanylpyrazol-1-yl)oxyacetonitrile

C12H11N3OS — CID 142642084

IUPAC2-(5-benzylsulfanylpyrazol-1-yl)oxyacetonitrile
SMILESN#CCOn1nccc1SCc1ccccc1
InChIInChI=1S/C12H11N3OS/c13-7-9-16-15-12(6-8-14-15)17-10-11-4-2-1-3-5-11/h1-6,8H,9-10H2
InChIKeyRSFPHLVLVHDGDW-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.13
Rot. Bonds5

About 2-(5-benzylsulfanylpyrazol-1-yl)oxyacetonitrile

2-(5-benzylsulfanylpyrazol-1-yl)oxyacetonitrile (PubChem CID 142642084) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-(5-benzylsulfanylpyrazol-1-yl)oxyacetonitrile.

Molecular Properties

Compound Name2-(5-benzylsulfanylpyrazol-1-yl)oxyacetonitrile
PubChem CID142642084
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name2-(5-benzylsulfanylpyrazol-1-yl)oxyacetonitrile
SMILESN#CCOn1nccc1SCc1ccccc1
InChIInChI=1S/C12H11N3OS/c13-7-9-16-15-12(6-8-14-15)17-10-11-4-2-1-3-5-11/h1-6,8H,9-10H2
InChIKeyRSFPHLVLVHDGDW-UHFFFAOYSA-N
XLogP2.13
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylsulfanylpyrazol-1-yl)oxyacetonitrile?
The IUPAC name of 2-(5-benzylsulfanylpyrazol-1-yl)oxyacetonitrile (CID 142642084) is 2-(5-benzylsulfanylpyrazol-1-yl)oxyacetonitrile.
What is the SMILES notation for 2-(5-benzylsulfanylpyrazol-1-yl)oxyacetonitrile?
The canonical SMILES for 2-(5-benzylsulfanylpyrazol-1-yl)oxyacetonitrile is N#CCOn1nccc1SCc1ccccc1.
What is the InChIKey of 2-(5-benzylsulfanylpyrazol-1-yl)oxyacetonitrile?
The InChIKey is RSFPHLVLVHDGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c13-7-9-16-15-12(6-8-14-15)17-10-11-4-2-1-3-5-11/h1-6,8H,9-10H2.
What are the key properties of 2-(5-benzylsulfanylpyrazol-1-yl)oxyacetonitrile?
2-(5-benzylsulfanylpyrazol-1-yl)oxyacetonitrile has a molecular weight of 245.31 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylsulfanylpyrazol-1-yl)oxyacetonitrile is sourced from PubChem (CID 142642084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).