5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline

C13H17ClN4OS — CID 81175689

IUPAC5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline
SMILESCC(C)Cn1ncnc1CS(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C13H17ClN4OS/c1-9(2)6-18-13(16-8-17-18)7-20(19)12-4-3-10(14)5-11(12)15/h3-5,8-9H,6-7,15H2,1-2H3
InChIKeyLKUXCFSDEQGAOG-UHFFFAOYSA-N
MW312.83 g/mol
LogP2.48
Rot. Bonds5

About 5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline

5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline (PubChem CID 81175689) has the molecular formula C13H17ClN4OS and a molecular weight of 312.83 g/mol. Its IUPAC name is 5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline
PubChem CID81175689
Molecular FormulaC13H17ClN4OS
Molecular Weight312.83 g/mol
Exact Mass312.08
IUPAC Name5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline
SMILESCC(C)Cn1ncnc1CS(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C13H17ClN4OS/c1-9(2)6-18-13(16-8-17-18)7-20(19)12-4-3-10(14)5-11(12)15/h3-5,8-9H,6-7,15H2,1-2H3
InChIKeyLKUXCFSDEQGAOG-UHFFFAOYSA-N
XLogP2.48
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 52.48
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 5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline?
The IUPAC name of 5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline (CID 81175689) is 5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline.
What is the SMILES notation for 5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline?
The canonical SMILES for 5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline is CC(C)Cn1ncnc1CS(=O)c1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline?
The InChIKey is LKUXCFSDEQGAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4OS/c1-9(2)6-18-13(16-8-17-18)7-20(19)12-4-3-10(14)5-11(12)15/h3-5,8-9H,6-7,15H2,1-2H3.
What are the key properties of 5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline?
5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline has a molecular weight of 312.83 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline is sourced from PubChem (CID 81175689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).