4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole

C10H9BrN4O2 — CID 62402098

IUPAC4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole
SMILESCc1ccc(-n2cc(CBr)nn2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrN4O2/c1-7-2-3-9(4-10(7)15(16)17)14-6-8(5-11)12-13-14/h2-4,6H,5H2,1H3
InChIKeyBPCSFJQQBMIAHB-UHFFFAOYSA-N
MW297.11 g/mol
LogP2.38
Rot. Bonds3

About 4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole

4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole (PubChem CID 62402098) has the molecular formula C10H9BrN4O2 and a molecular weight of 297.11 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole
PubChem CID62402098
Molecular FormulaC10H9BrN4O2
Molecular Weight297.11 g/mol
Exact Mass295.99
IUPAC Name4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole
SMILESCc1ccc(-n2cc(CBr)nn2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrN4O2/c1-7-2-3-9(4-10(7)15(16)17)14-6-8(5-11)12-13-14/h2-4,6H,5H2,1H3
InChIKeyBPCSFJQQBMIAHB-UHFFFAOYSA-N
XLogP2.38
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 52.38
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

[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol
CID 62399938
2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401161
[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine
CID 82844757
2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641621
2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66204679
4-(bromomethyl)-1-(4-fluoro-2-nitrophenyl)triazole
CID 62400425
4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401160
2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol
CID 82843995
N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66207104
3-methyl-1-(4-methyl-3-nitrophenyl)-1,2,4-triazole
CID 166607561
2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid
CID 107461208

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole?
The IUPAC name of 4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole (CID 62402098) is 4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole.
What is the SMILES notation for 4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole?
The canonical SMILES for 4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole is Cc1ccc(-n2cc(CBr)nn2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole?
The InChIKey is BPCSFJQQBMIAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O2/c1-7-2-3-9(4-10(7)15(16)17)14-6-8(5-11)12-13-14/h2-4,6H,5H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole?
4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole has a molecular weight of 297.11 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole is sourced from PubChem (CID 62402098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).