N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline

C17H15F3N4O2S — CID 133365534

IUPACN-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C17H15F3N4O2S/c1-12(16-11-24(23-22-16)14-5-3-2-4-6-14)21-13-7-9-15(10-8-13)27(25,26)17(18,19)20/h2-12,21H,1H3
InChIKeyXFJOFBNXCUSFFB-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.73
Rot. Bonds5

About N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline

N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline (PubChem CID 133365534) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
PubChem CID133365534
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC NameN-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C17H15F3N4O2S/c1-12(16-11-24(23-22-16)14-5-3-2-4-6-14)21-13-7-9-15(10-8-13)27(25,26)17(18,19)20/h2-12,21H,1H3
InChIKeyXFJOFBNXCUSFFB-UHFFFAOYSA-N
XLogP3.73
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline (CID 133365534) is N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline is CC(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)c1cn(-c2ccccc2)nn1.
What is the InChIKey of N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is XFJOFBNXCUSFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-12(16-11-24(23-22-16)14-5-3-2-4-6-14)21-13-7-9-15(10-8-13)27(25,26)17(18,19)20/h2-12,21H,1H3.
What are the key properties of N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline?
N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 396.39 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 133365534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).