4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole

C10H8Br2N4O2 — CID 114048925

IUPAC4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole
SMILESO=[N+]([O-])c1cccc(Cn2cc(CBr)nn2)c1Br
InChIInChI=1S/C10H8Br2N4O2/c11-4-8-6-15(14-13-8)5-7-2-1-3-9(10(7)12)16(17)18/h1-3,6H,4-5H2
InChIKeyWOFVBIUCBWGAQU-UHFFFAOYSA-N
MW376.01 g/mol
LogP2.89
Rot. Bonds4

About 4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole

4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole (PubChem CID 114048925) has the molecular formula C10H8Br2N4O2 and a molecular weight of 376.01 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole
PubChem CID114048925
Molecular FormulaC10H8Br2N4O2
Molecular Weight376.01 g/mol
Exact Mass373.90
IUPAC Name4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole
SMILESO=[N+]([O-])c1cccc(Cn2cc(CBr)nn2)c1Br
InChIInChI=1S/C10H8Br2N4O2/c11-4-8-6-15(14-13-8)5-7-2-1-3-9(10(7)12)16(17)18/h1-3,6H,4-5H2
InChIKeyWOFVBIUCBWGAQU-UHFFFAOYSA-N
XLogP2.89
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.01
LogP ≤ 52.89
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-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole
CID 114048691
1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole
CID 114048895
2-[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]acetic acid
CID 107461700
1-[(2-methyl-3-nitrophenyl)methyl]triazol-4-amine
CID 79542688
3-[[4-(bromomethyl)triazol-1-yl]methyl]-2-methylpyridine
CID 130571658
2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid
CID 107461560
4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole
CID 62396011
4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole
CID 79580075
4-[[4-(aminomethyl)triazol-1-yl]methyl]-3-nitrobenzamide
CID 62053947
2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 62402055
4-(bromomethyl)-1-[(3-bromothiophen-2-yl)methyl]triazole
CID 62400291
2-bromo-1-[(2-bromocyclohexyl)methyl]-3-nitrobenzene
CID 114048915

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole (CID 114048925) is 4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole is O=[N+]([O-])c1cccc(Cn2cc(CBr)nn2)c1Br.
What is the InChIKey of 4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole?
The InChIKey is WOFVBIUCBWGAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2N4O2/c11-4-8-6-15(14-13-8)5-7-2-1-3-9(10(7)12)16(17)18/h1-3,6H,4-5H2.
What are the key properties of 4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole?
4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole has a molecular weight of 376.01 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole is sourced from PubChem (CID 114048925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).