2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline

C11H14N4O2S — CID 81181419

IUPAC2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline
SMILESCc1cc(S(=O)(=O)Cc2ncnn2C)ccc1N
InChIInChI=1S/C11H14N4O2S/c1-8-5-9(3-4-10(8)12)18(16,17)6-11-13-7-14-15(11)2/h3-5,7H,6,12H2,1-2H3
InChIKeyYIFSEALALUJGPK-UHFFFAOYSA-N
MW266.33 g/mol
LogP0.68
Rot. Bonds3

About 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline

2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline (PubChem CID 81181419) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline.

Molecular Properties

Compound Name2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline
PubChem CID81181419
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline
SMILESCc1cc(S(=O)(=O)Cc2ncnn2C)ccc1N
InChIInChI=1S/C11H14N4O2S/c1-8-5-9(3-4-10(8)12)18(16,17)6-11-13-7-14-15(11)2/h3-5,7H,6,12H2,1-2H3
InChIKeyYIFSEALALUJGPK-UHFFFAOYSA-N
XLogP0.68
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline?
The IUPAC name of 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline (CID 81181419) is 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline.
What is the SMILES notation for 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline?
The canonical SMILES for 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline is Cc1cc(S(=O)(=O)Cc2ncnn2C)ccc1N.
What is the InChIKey of 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline?
The InChIKey is YIFSEALALUJGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-8-5-9(3-4-10(8)12)18(16,17)6-11-13-7-14-15(11)2/h3-5,7H,6,12H2,1-2H3.
What are the key properties of 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline?
2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline has a molecular weight of 266.33 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline is sourced from PubChem (CID 81181419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).