4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole

C10H9FN4O2 — CID 115394724

IUPAC4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole
SMILESCCn1cnnc1-c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9FN4O2/c1-2-14-6-12-13-10(14)8-5-7(11)3-4-9(8)15(16)17/h3-6H,2H2,1H3
InChIKeyJBNPAARRCGZFIS-UHFFFAOYSA-N
MW236.21 g/mol
LogP2.01
Rot. Bonds3

About 4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole

4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole (PubChem CID 115394724) has the molecular formula C10H9FN4O2 and a molecular weight of 236.21 g/mol. Its IUPAC name is 4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole
PubChem CID115394724
Molecular FormulaC10H9FN4O2
Molecular Weight236.21 g/mol
Exact Mass236.07
IUPAC Name4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole
SMILESCCn1cnnc1-c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9FN4O2/c1-2-14-6-12-13-10(14)8-5-7(11)3-4-9(8)15(16)17/h3-6H,2H2,1H3
InChIKeyJBNPAARRCGZFIS-UHFFFAOYSA-N
XLogP2.01
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 52.01
H-Bond Donors ≤ 50
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'}

Analyze 4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole 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

3-(5-fluoro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115393589
[4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593504
3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115399708
3-(2,5-difluorophenyl)-4-propyl-1,2,4-triazole
CID 115395120
4-(2-methylpropyl)-3-(2-nitrophenyl)-1,2,4-triazole
CID 115395672
4-ethyl-3-(2-fluoro-3-methylphenyl)-1,2,4-triazole
CID 115394918
3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 107123845
3-(2,6-difluoro-3-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395562
2-(5-fluoro-2-nitrophenyl)-5-iodo-1,3,4-thiadiazole
CID 63383357
4-ethyl-3-(4-fluoronaphthalen-1-yl)-1,2,4-triazole
CID 114088311
1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene
CID 134630100
3-(2,5-difluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 113301014

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole (CID 115394724) is 4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole is CCn1cnnc1-c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole?
The InChIKey is JBNPAARRCGZFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O2/c1-2-14-6-12-13-10(14)8-5-7(11)3-4-9(8)15(16)17/h3-6H,2H2,1H3.
What are the key properties of 4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole?
4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole has a molecular weight of 236.21 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 115394724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).