5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole

C3H2BrClN4O2 — CID 12574278

IUPAC5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(Br)n(CCl)n1
InChIInChI=1S/C3H2BrClN4O2/c4-2-6-3(9(10)11)7-8(2)1-5/h1H2
InChIKeyXOUSZNOCTDLLLC-UHFFFAOYSA-N
MW241.43 g/mol
LogP1.15
Rot. Bonds2

About 5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole

5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole (PubChem CID 12574278) has the molecular formula C3H2BrClN4O2 and a molecular weight of 241.43 g/mol. Its IUPAC name is 5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole
PubChem CID12574278
Molecular FormulaC3H2BrClN4O2
Molecular Weight241.43 g/mol
Exact Mass239.90
IUPAC Name5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(Br)n(CCl)n1
InChIInChI=1S/C3H2BrClN4O2/c4-2-6-3(9(10)11)7-8(2)1-5/h1H2
InChIKeyXOUSZNOCTDLLLC-UHFFFAOYSA-N
XLogP1.15
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.43
LogP ≤ 51.15
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-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propan-2-amine
CID 103098782
3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-2-methylpropane-1-thiol
CID 103099316
5-bromo-1-[2-(bromomethyl)-3,3-dimethylbutyl]-3-nitro-1,2,4-triazole
CID 103098393
5-bromo-3-nitro-1-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 103098775
5-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-3-nitro-1,2,4-triazole
CID 103098791
2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pentane-1-thiol
CID 103099305
3,5-dinitro-1-(2-nitroethyl)-1,2,4-triazole
CID 12649238
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 103098844
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-phenylacetamide
CID 555265
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 103098855
1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one
CID 3335365
4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(4-bromophenyl)butan-1-one
CID 103098804

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole?
The IUPAC name of 5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole (CID 12574278) is 5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole.
What is the SMILES notation for 5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole?
The canonical SMILES for 5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole is O=[N+]([O-])c1nc(Br)n(CCl)n1.
What is the InChIKey of 5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole?
The InChIKey is XOUSZNOCTDLLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2BrClN4O2/c4-2-6-3(9(10)11)7-8(2)1-5/h1H2.
What are the key properties of 5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole?
5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole has a molecular weight of 241.43 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(chloromethyl)-3-nitro-1,2,4-triazole is sourced from PubChem (CID 12574278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).