N-(1-methylsulfonylpropan-2-yl)-2-(triazol-1-yl)aniline

C12H16N4O2S — CID 64630327

IUPACN-(1-methylsulfonylpropan-2-yl)-2-(triazol-1-yl)aniline
SMILESCC(CS(C)(=O)=O)Nc1ccccc1-n1ccnn1
InChIInChI=1S/C12H16N4O2S/c1-10(9-19(2,17)18)14-11-5-3-4-6-12(11)16-8-7-13-15-16/h3-8,10,14H,9H2,1-2H3
InChIKeyLUYWBFOFFSRFBX-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.11
Rot. Bonds5

About N-(1-methylsulfonylpropan-2-yl)-2-(triazol-1-yl)aniline

N-(1-methylsulfonylpropan-2-yl)-2-(triazol-1-yl)aniline (PubChem CID 64630327) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-(1-methylsulfonylpropan-2-yl)-2-(triazol-1-yl)aniline.

Molecular Properties

Compound NameN-(1-methylsulfonylpropan-2-yl)-2-(triazol-1-yl)aniline
PubChem CID64630327
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC NameN-(1-methylsulfonylpropan-2-yl)-2-(triazol-1-yl)aniline
SMILESCC(CS(C)(=O)=O)Nc1ccccc1-n1ccnn1
InChIInChI=1S/C12H16N4O2S/c1-10(9-19(2,17)18)14-11-5-3-4-6-12(11)16-8-7-13-15-16/h3-8,10,14H,9H2,1-2H3
InChIKeyLUYWBFOFFSRFBX-UHFFFAOYSA-N
XLogP1.11
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpropan-2-yl)-2-(triazol-1-yl)aniline?
The IUPAC name of N-(1-methylsulfonylpropan-2-yl)-2-(triazol-1-yl)aniline (CID 64630327) is N-(1-methylsulfonylpropan-2-yl)-2-(triazol-1-yl)aniline.
What is the SMILES notation for N-(1-methylsulfonylpropan-2-yl)-2-(triazol-1-yl)aniline?
The canonical SMILES for N-(1-methylsulfonylpropan-2-yl)-2-(triazol-1-yl)aniline is CC(CS(C)(=O)=O)Nc1ccccc1-n1ccnn1.
What is the InChIKey of N-(1-methylsulfonylpropan-2-yl)-2-(triazol-1-yl)aniline?
The InChIKey is LUYWBFOFFSRFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-10(9-19(2,17)18)14-11-5-3-4-6-12(11)16-8-7-13-15-16/h3-8,10,14H,9H2,1-2H3.
What are the key properties of N-(1-methylsulfonylpropan-2-yl)-2-(triazol-1-yl)aniline?
N-(1-methylsulfonylpropan-2-yl)-2-(triazol-1-yl)aniline has a molecular weight of 280.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpropan-2-yl)-2-(triazol-1-yl)aniline is sourced from PubChem (CID 64630327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).