(1-benzylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate

C13H9N5S — CID 3077016

IUPAC(1-benzylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate
SMILESN#CSc1cnc2c(cnn2Cc2ccccc2)n1
InChIInChI=1S/C13H9N5S/c14-9-19-12-7-15-13-11(17-12)6-16-18(13)8-10-4-2-1-3-5-10/h1-7H,8H2
InChIKeyWTGYVFDUTYYQNV-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.45
Rot. Bonds3

About (1-benzylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate

(1-benzylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate (PubChem CID 3077016) has the molecular formula C13H9N5S and a molecular weight of 267.32 g/mol. Its IUPAC name is (1-benzylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate.

Molecular Properties

Compound Name(1-benzylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate
PubChem CID3077016
Molecular FormulaC13H9N5S
Molecular Weight267.32 g/mol
Exact Mass267.06
IUPAC Name(1-benzylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate
SMILESN#CSc1cnc2c(cnn2Cc2ccccc2)n1
InChIInChI=1S/C13H9N5S/c14-9-19-12-7-15-13-11(17-12)6-16-18(13)8-10-4-2-1-3-5-10/h1-7H,8H2
InChIKeyWTGYVFDUTYYQNV-UHFFFAOYSA-N
XLogP2.45
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate?
The IUPAC name of (1-benzylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate (CID 3077016) is (1-benzylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate.
What is the SMILES notation for (1-benzylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate?
The canonical SMILES for (1-benzylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate is N#CSc1cnc2c(cnn2Cc2ccccc2)n1.
What is the InChIKey of (1-benzylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate?
The InChIKey is WTGYVFDUTYYQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5S/c14-9-19-12-7-15-13-11(17-12)6-16-18(13)8-10-4-2-1-3-5-10/h1-7H,8H2.
What are the key properties of (1-benzylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate?
(1-benzylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate has a molecular weight of 267.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrazolo[3,4-b]pyrazin-5-yl) thiocyanate is sourced from PubChem (CID 3077016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).