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

C9H6BrClN4O2 — CID 62401161

IUPAC4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
SMILESO=[N+]([O-])c1cc(-n2cc(CBr)nn2)ccc1Cl
InChIInChI=1S/C9H6BrClN4O2/c10-4-6-5-14(13-12-6)7-1-2-8(11)9(3-7)15(16)17/h1-3,5H,4H2
InChIKeyFRTXWCMWVSYQAR-UHFFFAOYSA-N
MW317.53 g/mol
LogP2.72
Rot. Bonds3

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

4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole (PubChem CID 62401161) has the molecular formula C9H6BrClN4O2 and a molecular weight of 317.53 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
PubChem CID62401161
Molecular FormulaC9H6BrClN4O2
Molecular Weight317.53 g/mol
Exact Mass315.94
IUPAC Name4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
SMILESO=[N+]([O-])c1cc(-n2cc(CBr)nn2)ccc1Cl
InChIInChI=1S/C9H6BrClN4O2/c10-4-6-5-14(13-12-6)7-1-2-8(11)9(3-7)15(16)17/h1-3,5H,4H2
InChIKeyFRTXWCMWVSYQAR-UHFFFAOYSA-N
XLogP2.72
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.53
LogP ≤ 52.72
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-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401160
4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole
CID 62402098
2-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]acetic acid
CID 107461208
[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine
CID 82844757
2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641621
3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460537
4-(bromomethyl)-1-(4-fluoro-2-nitrophenyl)triazole
CID 62400425
[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol
CID 62399938
2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 82866145
[1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine
CID 82197772
1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole
CID 104781639

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole?
The IUPAC name of 4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole (CID 62401161) is 4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole.
What is the SMILES notation for 4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole?
The canonical SMILES for 4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole is O=[N+]([O-])c1cc(-n2cc(CBr)nn2)ccc1Cl.
What is the InChIKey of 4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole?
The InChIKey is FRTXWCMWVSYQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN4O2/c10-4-6-5-14(13-12-6)7-1-2-8(11)9(3-7)15(16)17/h1-3,5H,4H2.
What are the key properties of 4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole?
4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole has a molecular weight of 317.53 g/mol, XLogP of 2.72, 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-chloro-3-nitrophenyl)triazole is sourced from PubChem (CID 62401161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).