2-(1,3,5-trimethylpyrazol-4-yl)sulfanylaniline

C12H15N3S — CID 2302355

IUPAC2-(1,3,5-trimethylpyrazol-4-yl)sulfanylaniline
SMILESCc1nn(C)c(C)c1Sc1ccccc1N
InChIInChI=1S/C12H15N3S/c1-8-12(9(2)15(3)14-8)16-11-7-5-4-6-10(11)13/h4-7H,13H2,1-3H3
InChIKeyNXZUQVYAPMMIKZ-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.77
Rot. Bonds2

About 2-(1,3,5-trimethylpyrazol-4-yl)sulfanylaniline

2-(1,3,5-trimethylpyrazol-4-yl)sulfanylaniline (PubChem CID 2302355) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-(1,3,5-trimethylpyrazol-4-yl)sulfanylaniline.

Molecular Properties

Compound Name2-(1,3,5-trimethylpyrazol-4-yl)sulfanylaniline
PubChem CID2302355
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name2-(1,3,5-trimethylpyrazol-4-yl)sulfanylaniline
SMILESCc1nn(C)c(C)c1Sc1ccccc1N
InChIInChI=1S/C12H15N3S/c1-8-12(9(2)15(3)14-8)16-11-7-5-4-6-10(11)13/h4-7H,13H2,1-3H3
InChIKeyNXZUQVYAPMMIKZ-UHFFFAOYSA-N
XLogP2.77
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,3,5-trimethylpyrazol-4-yl)sulfanylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,5-trimethylpyrazol-4-yl)sulfanylaniline?
The IUPAC name of 2-(1,3,5-trimethylpyrazol-4-yl)sulfanylaniline (CID 2302355) is 2-(1,3,5-trimethylpyrazol-4-yl)sulfanylaniline.
What is the SMILES notation for 2-(1,3,5-trimethylpyrazol-4-yl)sulfanylaniline?
The canonical SMILES for 2-(1,3,5-trimethylpyrazol-4-yl)sulfanylaniline is Cc1nn(C)c(C)c1Sc1ccccc1N.
What is the InChIKey of 2-(1,3,5-trimethylpyrazol-4-yl)sulfanylaniline?
The InChIKey is NXZUQVYAPMMIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-8-12(9(2)15(3)14-8)16-11-7-5-4-6-10(11)13/h4-7H,13H2,1-3H3.
What are the key properties of 2-(1,3,5-trimethylpyrazol-4-yl)sulfanylaniline?
2-(1,3,5-trimethylpyrazol-4-yl)sulfanylaniline has a molecular weight of 233.34 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,5-trimethylpyrazol-4-yl)sulfanylaniline is sourced from PubChem (CID 2302355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).