N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline

C13H13F3N4O5S — CID 133355632

IUPACN-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
SMILESCCC(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1noc(C)n1
InChIInChI=1S/C13H13F3N4O5S/c1-3-9(12-17-7(2)25-19-12)18-10-5-4-8(6-11(10)20(21)22)26(23,24)13(14,15)16/h4-6,9,18H,3H2,1-2H3
InChIKeyKCZASUQOUHVWPU-UHFFFAOYSA-N
MW394.33 g/mol
LogP3.14
Rot. Bonds6

About N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline

N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline (PubChem CID 133355632) has the molecular formula C13H13F3N4O5S and a molecular weight of 394.33 g/mol. Its IUPAC name is N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
PubChem CID133355632
Molecular FormulaC13H13F3N4O5S
Molecular Weight394.33 g/mol
Exact Mass394.06
IUPAC NameN-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
SMILESCCC(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1noc(C)n1
InChIInChI=1S/C13H13F3N4O5S/c1-3-9(12-17-7(2)25-19-12)18-10-5-4-8(6-11(10)20(21)22)26(23,24)13(14,15)16/h4-6,9,18H,3H2,1-2H3
InChIKeyKCZASUQOUHVWPU-UHFFFAOYSA-N
XLogP3.14
TPSA128.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline
CID 133355616
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133363960
4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitroaniline
CID 99815917
5-methyl-3-[3-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazole
CID 60503233
N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 9340169
(2R)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol
CID 99794892
(2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol
CID 99794891
1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol
CID 133375930
N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133423043
4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 133295652
2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133365419

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline (CID 133355632) is N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline is CCC(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1noc(C)n1.
What is the InChIKey of N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is KCZASUQOUHVWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O5S/c1-3-9(12-17-7(2)25-19-12)18-10-5-4-8(6-11(10)20(21)22)26(23,24)13(14,15)16/h4-6,9,18H,3H2,1-2H3.
What are the key properties of N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline?
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 394.33 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 133355632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).