2-(2-pyrazol-1-ylethylsulfanyl)aniline

C11H13N3S — CID 61491837

IUPAC2-(2-pyrazol-1-ylethylsulfanyl)aniline
SMILESNc1ccccc1SCCn1cccn1
InChIInChI=1S/C11H13N3S/c12-10-4-1-2-5-11(10)15-9-8-14-7-3-6-13-14/h1-7H,8-9,12H2
InChIKeyOJPCOVMSCVPGOC-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.26
Rot. Bonds4

About 2-(2-pyrazol-1-ylethylsulfanyl)aniline

2-(2-pyrazol-1-ylethylsulfanyl)aniline (PubChem CID 61491837) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-(2-pyrazol-1-ylethylsulfanyl)aniline.

Molecular Properties

Compound Name2-(2-pyrazol-1-ylethylsulfanyl)aniline
PubChem CID61491837
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name2-(2-pyrazol-1-ylethylsulfanyl)aniline
SMILESNc1ccccc1SCCn1cccn1
InChIInChI=1S/C11H13N3S/c12-10-4-1-2-5-11(10)15-9-8-14-7-3-6-13-14/h1-7H,8-9,12H2
InChIKeyOJPCOVMSCVPGOC-UHFFFAOYSA-N
XLogP2.26
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-pyrazol-1-ylethylsulfanyl)aniline?
The IUPAC name of 2-(2-pyrazol-1-ylethylsulfanyl)aniline (CID 61491837) is 2-(2-pyrazol-1-ylethylsulfanyl)aniline.
What is the SMILES notation for 2-(2-pyrazol-1-ylethylsulfanyl)aniline?
The canonical SMILES for 2-(2-pyrazol-1-ylethylsulfanyl)aniline is Nc1ccccc1SCCn1cccn1.
What is the InChIKey of 2-(2-pyrazol-1-ylethylsulfanyl)aniline?
The InChIKey is OJPCOVMSCVPGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c12-10-4-1-2-5-11(10)15-9-8-14-7-3-6-13-14/h1-7H,8-9,12H2.
What are the key properties of 2-(2-pyrazol-1-ylethylsulfanyl)aniline?
2-(2-pyrazol-1-ylethylsulfanyl)aniline has a molecular weight of 219.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrazol-1-ylethylsulfanyl)aniline is sourced from PubChem (CID 61491837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).