3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline

C11H12FN5O2 — CID 55200757

IUPAC3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
SMILESCn1cnnc1CCNc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H12FN5O2/c1-16-7-14-15-10(16)5-6-13-9-4-2-3-8(12)11(9)17(18)19/h2-4,7,13H,5-6H2,1H3
InChIKeyGFKSSYYDMIMVLD-UHFFFAOYSA-N
MW265.25 g/mol
LogP1.52
Rot. Bonds5

About 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline

3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline (PubChem CID 55200757) has the molecular formula C11H12FN5O2 and a molecular weight of 265.25 g/mol. Its IUPAC name is 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
PubChem CID55200757
Molecular FormulaC11H12FN5O2
Molecular Weight265.25 g/mol
Exact Mass265.10
IUPAC Name3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
SMILESCn1cnnc1CCNc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H12FN5O2/c1-16-7-14-15-10(16)5-6-13-9-4-2-3-8(12)11(9)17(18)19/h2-4,7,13H,5-6H2,1H3
InChIKeyGFKSSYYDMIMVLD-UHFFFAOYSA-N
XLogP1.52
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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',N'-diethyl-N-(3-fluoro-2-nitrophenyl)propane-1,3-diamine
CID 60789823
N-[2-(4-aminophenyl)ethyl]-3-fluoro-2-nitroaniline
CID 63237015
N'-ethyl-N-(3-fluoro-2-nitrophenyl)-N'-methylethane-1,2-diamine
CID 62641440
3-fluoro-2-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 62196976
3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873151
N,N-dimethyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
CID 63330452
3-hydrazinyl-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline
CID 80908222
N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
CID 80882468
3-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitro-1-propylpyrazol-5-amine
CID 66027804
N-[2-(cyclopenten-1-yl)ethyl]-3-fluoro-2-nitroaniline
CID 103844216
N-ethyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
CID 63330321
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-nitropyridin-2-amine
CID 55203063

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline?
The IUPAC name of 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline (CID 55200757) is 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline is Cn1cnnc1CCNc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline?
The InChIKey is GFKSSYYDMIMVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O2/c1-16-7-14-15-10(16)5-6-13-9-4-2-3-8(12)11(9)17(18)19/h2-4,7,13H,5-6H2,1H3.
What are the key properties of 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline?
3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline has a molecular weight of 265.25 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 55200757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).