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

C11H9ClF3N5O2 — CID 133423074

IUPAC5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCC(Nc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-])c1ncn[nH]1
InChIInChI=1S/C11H9ClF3N5O2/c1-5(10-16-4-17-19-10)18-8-3-7(12)6(11(13,14)15)2-9(8)20(21)22/h2-5,18H,1H3,(H,16,17,19)
InChIKeyHBJMVSCKHGKYBB-UHFFFAOYSA-N
MW335.67 g/mol
LogP3.56
Rot. Bonds4

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

5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline (PubChem CID 133423074) has the molecular formula C11H9ClF3N5O2 and a molecular weight of 335.67 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
PubChem CID133423074
Molecular FormulaC11H9ClF3N5O2
Molecular Weight335.67 g/mol
Exact Mass335.04
IUPAC Name5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
SMILESCC(Nc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-])c1ncn[nH]1
InChIInChI=1S/C11H9ClF3N5O2/c1-5(10-16-4-17-19-10)18-8-3-7(12)6(11(13,14)15)2-9(8)20(21)22/h2-5,18H,1H3,(H,16,17,19)
InChIKeyHBJMVSCKHGKYBB-UHFFFAOYSA-N
XLogP3.56
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.67
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 95354046
3-chloro-5-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 103886344
6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 97020909
2,6-difluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 103943095
N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide
CID 32651015
[5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium
CID 174438746
5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103741542
6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 114168059
5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 55830936
5-chloro-N-[(S)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 41082791
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
3-fluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282414

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline (CID 133423074) is 5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline is CC(Nc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-])c1ncn[nH]1.
What is the InChIKey of 5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline?
The InChIKey is HBJMVSCKHGKYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N5O2/c1-5(10-16-4-17-19-10)18-8-3-7(12)6(11(13,14)15)2-9(8)20(21)22/h2-5,18H,1H3,(H,16,17,19).
What are the key properties of 5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline?
5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline has a molecular weight of 335.67 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 133423074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).