2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile

C12H12N4S — CID 104717556

IUPAC2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile
SMILESCc1cc(Sc2cccc(C#N)c2N)n(C)n1
InChIInChI=1S/C12H12N4S/c1-8-6-11(16(2)15-8)17-10-5-3-4-9(7-13)12(10)14/h3-6H,14H2,1-2H3
InChIKeyONMFXGGPFXLKPY-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.33
Rot. Bonds2

About 2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile

2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile (PubChem CID 104717556) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile
PubChem CID104717556
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile
SMILESCc1cc(Sc2cccc(C#N)c2N)n(C)n1
InChIInChI=1S/C12H12N4S/c1-8-6-11(16(2)15-8)17-10-5-3-4-9(7-13)12(10)14/h3-6H,14H2,1-2H3
InChIKeyONMFXGGPFXLKPY-UHFFFAOYSA-N
XLogP2.33
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile?
The IUPAC name of 2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile (CID 104717556) is 2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile.
What is the SMILES notation for 2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile?
The canonical SMILES for 2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile is Cc1cc(Sc2cccc(C#N)c2N)n(C)n1.
What is the InChIKey of 2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile?
The InChIKey is ONMFXGGPFXLKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-8-6-11(16(2)15-8)17-10-5-3-4-9(7-13)12(10)14/h3-6H,14H2,1-2H3.
What are the key properties of 2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile?
2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile has a molecular weight of 244.32 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,5-dimethylpyrazol-3-yl)sulfanylbenzonitrile is sourced from PubChem (CID 104717556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).