5-(bromomethyl)-1-[(2-nitrophenyl)methyl]triazole

C10H9BrN4O2 — CID 14639033

IUPAC5-(bromomethyl)-1-[(2-nitrophenyl)methyl]triazole
SMILESO=[N+]([O-])c1ccccc1Cn1nncc1CBr
InChIInChI=1S/C10H9BrN4O2/c11-5-9-6-12-13-14(9)7-8-3-1-2-4-10(8)15(16)17/h1-4,6H,5,7H2
InChIKeyJVLMLNKLSIIJAR-UHFFFAOYSA-N
MW297.11 g/mol
LogP2.13
Rot. Bonds4

About 5-(bromomethyl)-1-[(2-nitrophenyl)methyl]triazole

5-(bromomethyl)-1-[(2-nitrophenyl)methyl]triazole (PubChem CID 14639033) has the molecular formula C10H9BrN4O2 and a molecular weight of 297.11 g/mol. Its IUPAC name is 5-(bromomethyl)-1-[(2-nitrophenyl)methyl]triazole.

Molecular Properties

Compound Name5-(bromomethyl)-1-[(2-nitrophenyl)methyl]triazole
PubChem CID14639033
Molecular FormulaC10H9BrN4O2
Molecular Weight297.11 g/mol
Exact Mass295.99
IUPAC Name5-(bromomethyl)-1-[(2-nitrophenyl)methyl]triazole
SMILESO=[N+]([O-])c1ccccc1Cn1nncc1CBr
InChIInChI=1S/C10H9BrN4O2/c11-5-9-6-12-13-14(9)7-8-3-1-2-4-10(8)15(16)17/h1-4,6H,5,7H2
InChIKeyJVLMLNKLSIIJAR-UHFFFAOYSA-N
XLogP2.13
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 52.13
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-[(2-nitrophenyl)methyl]benzotriazole
CID 5132851
1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid
CID 23354624
3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione
CID 136712315
5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid
CID 62054202
2-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115579355
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole
CID 114048925
1-[(2-nitrophenyl)methyl]-5-phenylimidazole
CID 58294124
(2-nitrophenyl)methanol
CID 11923
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol
CID 158478139

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1-[(2-nitrophenyl)methyl]triazole?
The IUPAC name of 5-(bromomethyl)-1-[(2-nitrophenyl)methyl]triazole (CID 14639033) is 5-(bromomethyl)-1-[(2-nitrophenyl)methyl]triazole.
What is the SMILES notation for 5-(bromomethyl)-1-[(2-nitrophenyl)methyl]triazole?
The canonical SMILES for 5-(bromomethyl)-1-[(2-nitrophenyl)methyl]triazole is O=[N+]([O-])c1ccccc1Cn1nncc1CBr.
What is the InChIKey of 5-(bromomethyl)-1-[(2-nitrophenyl)methyl]triazole?
The InChIKey is JVLMLNKLSIIJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O2/c11-5-9-6-12-13-14(9)7-8-3-1-2-4-10(8)15(16)17/h1-4,6H,5,7H2.
What are the key properties of 5-(bromomethyl)-1-[(2-nitrophenyl)methyl]triazole?
5-(bromomethyl)-1-[(2-nitrophenyl)methyl]triazole has a molecular weight of 297.11 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1-[(2-nitrophenyl)methyl]triazole is sourced from PubChem (CID 14639033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).