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

C11H11ClFN5O2 — CID 106303361

IUPAC5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline
SMILESCCn1cnnc1CNc1cc(Cl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClFN5O2/c1-2-17-6-15-16-11(17)5-14-9-3-7(12)8(13)4-10(9)18(19)20/h3-4,6,14H,2,5H2,1H3
InChIKeyPXSOLIPFKDWRBC-UHFFFAOYSA-N
MW299.69 g/mol
LogP2.61
Rot. Bonds5

About 5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline

5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline (PubChem CID 106303361) has the molecular formula C11H11ClFN5O2 and a molecular weight of 299.69 g/mol. Its IUPAC name is 5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline
PubChem CID106303361
Molecular FormulaC11H11ClFN5O2
Molecular Weight299.69 g/mol
Exact Mass299.06
IUPAC Name5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline
SMILESCCn1cnnc1CNc1cc(Cl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClFN5O2/c1-2-17-6-15-16-11(17)5-14-9-3-7(12)8(13)4-10(9)18(19)20/h3-4,6,14H,2,5H2,1H3
InChIKeyPXSOLIPFKDWRBC-UHFFFAOYSA-N
XLogP2.61
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.69
LogP ≤ 52.61
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'}

Analyze 5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine
CID 114170726
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline
CID 104952649
2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 104917178
6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 106303917
2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 106303932
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539832
4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 66078961
5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 114089254
N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine
CID 114089224
4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol
CID 106144637
2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
CID 106304383

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline?
The IUPAC name of 5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline (CID 106303361) is 5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline is CCn1cnnc1CNc1cc(Cl)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline?
The InChIKey is PXSOLIPFKDWRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN5O2/c1-2-17-6-15-16-11(17)5-14-9-3-7(12)8(13)4-10(9)18(19)20/h3-4,6,14H,2,5H2,1H3.
What are the key properties of 5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline?
5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline has a molecular weight of 299.69 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline is sourced from PubChem (CID 106303361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).