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

C13H14BrFN4O2 — CID 115399376

IUPAC3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole
SMILESCC(C)(C)n1c(CBr)nnc1-c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14BrFN4O2/c1-13(2,3)18-11(7-14)16-17-12(18)8-4-9(15)6-10(5-8)19(20)21/h4-6H,7H2,1-3H3
InChIKeyVONBZCYCYZWVHJ-UHFFFAOYSA-N
MW357.18 g/mol
LogP3.64
Rot. Bonds3

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

3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole (PubChem CID 115399376) has the molecular formula C13H14BrFN4O2 and a molecular weight of 357.18 g/mol. Its IUPAC name is 3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole
PubChem CID115399376
Molecular FormulaC13H14BrFN4O2
Molecular Weight357.18 g/mol
Exact Mass356.03
IUPAC Name3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole
SMILESCC(C)(C)n1c(CBr)nnc1-c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14BrFN4O2/c1-13(2,3)18-11(7-14)16-17-12(18)8-4-9(15)6-10(5-8)19(20)21/h4-6H,7H2,1-3H3
InChIKeyVONBZCYCYZWVHJ-UHFFFAOYSA-N
XLogP3.64
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 53.64
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

3-(bromomethyl)-4-tert-butyl-5-(3-chloro-5-nitrophenyl)-1,2,4-triazole
CID 115399460
3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398890
[5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
CID 115944087
3-(chloromethyl)-4-ethyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole
CID 113302056
3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397448
3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 113302496
3-(bromomethyl)-5-(3-bromo-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398932
3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole
CID 115394625
3-(3-fluoro-5-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115391594
3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 107123845
[5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112593878
3-(3-fluoro-5-nitrophenyl)-4-phenyl-1,2,4-triazole
CID 115393274

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole (CID 115399376) is 3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole is CC(C)(C)n1c(CBr)nnc1-c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole?
The InChIKey is VONBZCYCYZWVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4O2/c1-13(2,3)18-11(7-14)16-17-12(18)8-4-9(15)6-10(5-8)19(20)21/h4-6H,7H2,1-3H3.
What are the key properties of 3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole?
3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole has a molecular weight of 357.18 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 115399376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).