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

C11H9BrF2N4O2 — CID 107123845

IUPAC3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole
SMILESCCn1c(CBr)nnc1-c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H9BrF2N4O2/c1-2-17-9(5-12)15-16-11(17)7-3-6(13)4-8(10(7)14)18(19)20/h3-4H,2,5H2,1H3
InChIKeyJTUURVDQUQBWGU-UHFFFAOYSA-N
MW347.12 g/mol
LogP3.05
Rot. Bonds4

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

3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole (PubChem CID 107123845) has the molecular formula C11H9BrF2N4O2 and a molecular weight of 347.12 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole
PubChem CID107123845
Molecular FormulaC11H9BrF2N4O2
Molecular Weight347.12 g/mol
Exact Mass345.99
IUPAC Name3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole
SMILESCCn1c(CBr)nnc1-c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H9BrF2N4O2/c1-2-17-9(5-12)15-16-11(17)7-3-6(13)4-8(10(7)14)18(19)20/h3-4H,2,5H2,1H3
InChIKeyJTUURVDQUQBWGU-UHFFFAOYSA-N
XLogP3.05
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.12
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-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-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115399708
3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 107122545
[4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593504
3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 113302496
3-(bromomethyl)-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 115399547
3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398890
[4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396620
3-(chloromethyl)-4-ethyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole
CID 113302056
4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole
CID 115394724
3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 115399573
3-(bromomethyl)-5-(2,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302498
3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole
CID 115399500

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole (CID 107123845) is 3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole is CCn1c(CBr)nnc1-c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole?
The InChIKey is JTUURVDQUQBWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N4O2/c1-2-17-9(5-12)15-16-11(17)7-3-6(13)4-8(10(7)14)18(19)20/h3-4H,2,5H2,1H3.
What are the key properties of 3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole?
3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole has a molecular weight of 347.12 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 107123845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).