N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline

C13H15F3N4O2S — CID 56806034

IUPACN-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
SMILESCCn1cnnc1CCNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H15F3N4O2S/c1-2-20-9-18-19-12(20)7-8-17-10-5-3-4-6-11(10)23(21,22)13(14,15)16/h3-6,9,17H,2,7-8H2,1H3
InChIKeyMKZAACBOLJSQEQ-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.25
Rot. Bonds6

About N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline

N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline (PubChem CID 56806034) has the molecular formula C13H15F3N4O2S and a molecular weight of 348.35 g/mol. Its IUPAC name is N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
PubChem CID56806034
Molecular FormulaC13H15F3N4O2S
Molecular Weight348.35 g/mol
Exact Mass348.09
IUPAC NameN-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
SMILESCCn1cnnc1CCNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H15F3N4O2S/c1-2-20-9-18-19-12(20)7-8-17-10-5-3-4-6-11(10)23(21,22)13(14,15)16/h3-6,9,17H,2,7-8H2,1H3
InChIKeyMKZAACBOLJSQEQ-UHFFFAOYSA-N
XLogP2.25
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline (CID 56806034) is N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline is CCn1cnnc1CCNc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is MKZAACBOLJSQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2S/c1-2-20-9-18-19-12(20)7-8-17-10-5-3-4-6-11(10)23(21,22)13(14,15)16/h3-6,9,17H,2,7-8H2,1H3.
What are the key properties of N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline?
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 348.35 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 56806034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).