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

C17H14F3N5O4S — CID 133365419

IUPAC2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1cn(-c2ccccc2)nn1
InChIInChI=1S/C17H14F3N5O4S/c1-11(15-10-24(23-22-15)12-5-3-2-4-6-12)21-14-8-7-13(9-16(14)25(26)27)30(28,29)17(18,19)20/h2-11,21H,1H3
InChIKeyOSOTWALGYGYRRU-UHFFFAOYSA-N
MW441.39 g/mol
LogP3.64
Rot. Bonds6

About 2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline

2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline (PubChem CID 133365419) has the molecular formula C17H14F3N5O4S and a molecular weight of 441.39 g/mol. Its IUPAC name is 2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
PubChem CID133365419
Molecular FormulaC17H14F3N5O4S
Molecular Weight441.39 g/mol
Exact Mass441.07
IUPAC Name2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
SMILESCC(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1cn(-c2ccccc2)nn1
InChIInChI=1S/C17H14F3N5O4S/c1-11(15-10-24(23-22-15)12-5-3-2-4-6-12)21-14-8-7-13(9-16(14)25(26)27)30(28,29)17(18,19)20/h2-11,21H,1H3
InChIKeyOSOTWALGYGYRRU-UHFFFAOYSA-N
XLogP3.64
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 53.64
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

N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133365534
N-methyl-3-nitro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzamide
CID 133365406
2-nitro-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133363960
4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine
CID 133365275
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
2-nitro-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 133374598
1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine
CID 133365455
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133449244
5-chloro-2-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile
CID 133365505
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
(2S)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol
CID 99794891
(2R)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-3-pyridin-2-ylpropan-1-ol
CID 99794892

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline (CID 133365419) is 2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline is CC(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1cn(-c2ccccc2)nn1.
What is the InChIKey of 2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is OSOTWALGYGYRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O4S/c1-11(15-10-24(23-22-15)12-5-3-2-4-6-12)21-14-8-7-13(9-16(14)25(26)27)30(28,29)17(18,19)20/h2-11,21H,1H3.
What are the key properties of 2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline?
2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 441.39 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 133365419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).