2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline

C12H16N4O2S — CID 64529869

IUPAC2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
SMILESCCS(=O)(=O)c1ccccc1NCCc1ncn[nH]1
InChIInChI=1S/C12H16N4O2S/c1-2-19(17,18)11-6-4-3-5-10(11)13-8-7-12-14-9-15-16-12/h3-6,9,13H,2,7-8H2,1H3,(H,14,15,16)
InChIKeyKIZGTESSUFOOOE-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.25
Rot. Bonds6

About 2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline

2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline (PubChem CID 64529869) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
PubChem CID64529869
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline
SMILESCCS(=O)(=O)c1ccccc1NCCc1ncn[nH]1
InChIInChI=1S/C12H16N4O2S/c1-2-19(17,18)11-6-4-3-5-10(11)13-8-7-12-14-9-15-16-12/h3-6,9,13H,2,7-8H2,1H3,(H,14,15,16)
InChIKeyKIZGTESSUFOOOE-UHFFFAOYSA-N
XLogP1.25
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
The IUPAC name of 2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline (CID 64529869) is 2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline.
What is the SMILES notation for 2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
The canonical SMILES for 2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline is CCS(=O)(=O)c1ccccc1NCCc1ncn[nH]1.
What is the InChIKey of 2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
The InChIKey is KIZGTESSUFOOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-2-19(17,18)11-6-4-3-5-10(11)13-8-7-12-14-9-15-16-12/h3-6,9,13H,2,7-8H2,1H3,(H,14,15,16).
What are the key properties of 2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline?
2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline has a molecular weight of 280.35 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]aniline is sourced from PubChem (CID 64529869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).