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

C12H13BrN4O2 — CID 115394625

IUPAC3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1-c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13BrN4O2/c1-12(2,3)16-7-14-15-11(16)8-4-9(13)6-10(5-8)17(18)19/h4-7H,1-3H3
InChIKeyXVHYIQJSXZWASA-UHFFFAOYSA-N
MW325.17 g/mol
LogP3.37
Rot. Bonds2

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

3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole (PubChem CID 115394625) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole
PubChem CID115394625
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1-c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H13BrN4O2/c1-12(2,3)16-7-14-15-11(16)8-4-9(13)6-10(5-8)17(18)19/h4-7H,1-3H3
InChIKeyXVHYIQJSXZWASA-UHFFFAOYSA-N
XLogP3.37
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.37
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'}

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Related Compounds

[5-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanamine
CID 115944087
[5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112593878
4-tert-butyl-3-(3,5-dimethoxyphenyl)-1,2,4-triazole
CID 115394609
3-(bromomethyl)-5-(3-bromo-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398932
[5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 115944162
3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395694
3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole
CID 115399376
3-(bromomethyl)-4-tert-butyl-5-(3-chloro-5-nitrophenyl)-1,2,4-triazole
CID 115399460
2-(3-bromo-5-nitrophenyl)-5-chloro-1,3,4-oxadiazole
CID 114770827
1-(3-bromo-5-nitrophenyl)-4-methylimidazole
CID 142426818
3-bromo-5-(3-bromo-5-nitrophenyl)-1,2,4-oxadiazole
CID 112571731
4-tert-butyl-3-(4-chlorophenyl)-1,2,4-triazole
CID 115394494

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole?
The IUPAC name of 3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole (CID 115394625) is 3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole?
The canonical SMILES for 3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole is CC(C)(C)n1cnnc1-c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole?
The InChIKey is XVHYIQJSXZWASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-12(2,3)16-7-14-15-11(16)8-4-9(13)6-10(5-8)17(18)19/h4-7H,1-3H3.
What are the key properties of 3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole?
3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole has a molecular weight of 325.17 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-nitrophenyl)-4-tert-butyl-1,2,4-triazole is sourced from PubChem (CID 115394625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).