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

C10H11ClN4OS — CID 81176456

IUPAC5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline
SMILESCn1ncnc1CS(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C10H11ClN4OS/c1-15-10(13-6-14-15)5-17(16)9-3-2-7(11)4-8(9)12/h2-4,6H,5,12H2,1H3
InChIKeySDEWSDZHYDHIKZ-UHFFFAOYSA-N
MW270.75 g/mol
LogP1.36
Rot. Bonds3

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

5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline (PubChem CID 81176456) has the molecular formula C10H11ClN4OS and a molecular weight of 270.75 g/mol. Its IUPAC name is 5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline
PubChem CID81176456
Molecular FormulaC10H11ClN4OS
Molecular Weight270.75 g/mol
Exact Mass270.03
IUPAC Name5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline
SMILESCn1ncnc1CS(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C10H11ClN4OS/c1-15-10(13-6-14-15)5-17(16)9-3-2-7(11)4-8(9)12/h2-4,6H,5,12H2,1H3
InChIKeySDEWSDZHYDHIKZ-UHFFFAOYSA-N
XLogP1.36
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.75
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfinyl]aniline
CID 81175689
4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79528483
3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline
CID 81182274
5-chloro-2-propylsulfinylaniline
CID 81175936
5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935211
4-chloro-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfinyl]aniline
CID 81180057
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-5-chloroaniline
CID 81176081
5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline
CID 81175460
5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline
CID 81175330
3-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfinyl]aniline
CID 81193145
5-chloro-2-[(4-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 107889453
5-chloro-2-[(2-methoxyphenyl)methylsulfinyl]aniline
CID 81176075

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline?
The IUPAC name of 5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline (CID 81176456) is 5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline.
What is the SMILES notation for 5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline?
The canonical SMILES for 5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline is Cn1ncnc1CS(=O)c1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline?
The InChIKey is SDEWSDZHYDHIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4OS/c1-15-10(13-6-14-15)5-17(16)9-3-2-7(11)4-8(9)12/h2-4,6H,5,12H2,1H3.
What are the key properties of 5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline?
5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline has a molecular weight of 270.75 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81176456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).