3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole

C10H9BrN4O3 — CID 102975282

IUPAC3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1COc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C10H9BrN4O3/c1-14-6-12-13-10(14)5-18-9-4-7(15(16)17)2-3-8(9)11/h2-4,6H,5H2,1H3
InChIKeyJEUBZGIJTUDCEA-UHFFFAOYSA-N
MW313.11 g/mol
LogP2.06
Rot. Bonds4

About 3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole

3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole (PubChem CID 102975282) has the molecular formula C10H9BrN4O3 and a molecular weight of 313.11 g/mol. Its IUPAC name is 3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole
PubChem CID102975282
Molecular FormulaC10H9BrN4O3
Molecular Weight313.11 g/mol
Exact Mass311.99
IUPAC Name3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1COc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C10H9BrN4O3/c1-14-6-12-13-10(14)5-18-9-4-7(15(16)17)2-3-8(9)11/h2-4,6H,5H2,1H3
InChIKeyJEUBZGIJTUDCEA-UHFFFAOYSA-N
XLogP2.06
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-[(4-ethylphenyl)methoxy]-4-nitrobenzene
CID 103013501
1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235957
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylethanamine
CID 18980113
1-(2-bromo-5-nitrophenoxy)-2-methylpropan-2-ol
CID 102977775
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
1-bromo-2-[(2-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235955
3-[(2-bromo-5-nitrophenoxy)methyl]-2-chloropyridine
CID 102975217
5-[(2-bromo-5-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 103009522
2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341287
(2-bromo-5-nitrophenoxy)methyl-trifluoroboranuide
CID 103013042
4-[(2-bromo-5-nitrophenoxy)methyl]-2-propan-2-yl-1,3-thiazole
CID 102975294
3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 79534428

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole (CID 102975282) is 3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole is Cn1cnnc1COc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole?
The InChIKey is JEUBZGIJTUDCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O3/c1-14-6-12-13-10(14)5-18-9-4-7(15(16)17)2-3-8(9)11/h2-4,6H,5H2,1H3.
What are the key properties of 3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole?
3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole has a molecular weight of 313.11 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-nitrophenoxy)methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 102975282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).