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

C12H12BrFN4O2 — CID 115399708

IUPAC3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1-c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrFN4O2/c1-2-5-17-11(7-13)15-16-12(17)9-6-8(14)3-4-10(9)18(19)20/h3-4,6H,2,5,7H2,1H3
InChIKeyGRZXTJFLLCECHS-UHFFFAOYSA-N
MW343.16 g/mol
LogP3.30
Rot. Bonds5

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

3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole (PubChem CID 115399708) has the molecular formula C12H12BrFN4O2 and a molecular weight of 343.16 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole
PubChem CID115399708
Molecular FormulaC12H12BrFN4O2
Molecular Weight343.16 g/mol
Exact Mass342.01
IUPAC Name3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1-c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrFN4O2/c1-2-5-17-11(7-13)15-16-12(17)9-6-8(14)3-4-10(9)18(19)20/h3-4,6H,2,5,7H2,1H3
InChIKeyGRZXTJFLLCECHS-UHFFFAOYSA-N
XLogP3.30
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 53.30
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'}

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Related Compounds

[4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593504
3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 107123845
3-(bromomethyl)-5-(2,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302498
4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole
CID 115394724
[5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301718
3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole
CID 115399766
[4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396620
3-(chloromethyl)-5-(2-fluoro-4-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115398343
3-(5-fluoro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115393589
3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302500
3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole
CID 115399740
3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole
CID 115399696

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole (CID 115399708) is 3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole is CCCn1c(CBr)nnc1-c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole?
The InChIKey is GRZXTJFLLCECHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O2/c1-2-5-17-11(7-13)15-16-12(17)9-6-8(14)3-4-10(9)18(19)20/h3-4,6H,2,5,7H2,1H3.
What are the key properties of 3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole?
3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole has a molecular weight of 343.16 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 115399708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).