3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole

C7H7BrN6O2 — CID 165113642

IUPAC3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole
SMILESCn1c(Cn2cnc(Br)n2)cnc1[N+](=O)[O-]
InChIInChI=1S/C7H7BrN6O2/c1-12-5(2-9-7(12)14(15)16)3-13-4-10-6(8)11-13/h2,4H,3H2,1H3
InChIKeyBFEUAHXOZYELSY-UHFFFAOYSA-N
MW287.08 g/mol
LogP0.73
Rot. Bonds3

About 3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole

3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole (PubChem CID 165113642) has the molecular formula C7H7BrN6O2 and a molecular weight of 287.08 g/mol. Its IUPAC name is 3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole
PubChem CID165113642
Molecular FormulaC7H7BrN6O2
Molecular Weight287.08 g/mol
Exact Mass285.98
IUPAC Name3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole
SMILESCn1c(Cn2cnc(Br)n2)cnc1[N+](=O)[O-]
InChIInChI=1S/C7H7BrN6O2/c1-12-5(2-9-7(12)14(15)16)3-13-4-10-6(8)11-13/h2,4H,3H2,1H3
InChIKeyBFEUAHXOZYELSY-UHFFFAOYSA-N
XLogP0.73
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.08
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

dideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol
CID 162678903
5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole
CID 147867083
5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole
CID 129031728
cyclopropane;5-(methoxymethyl)-1-methyl-2-nitroimidazole;1-methylaziridine
CID 145219668
N-[amino-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 58463732
(3-methyl-2-nitroimidazol-4-yl)methyl 6-hydroxyhexanoate
CID 58463611
1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol
CID 89385671
5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole
CID 122606363
1-(3-methyl-2-nitroimidazol-4-yl)-N-propan-2-ylmethanimine oxide
CID 88831186
1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole
CID 47058564
[3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol
CID 66149847
4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole
CID 66153231

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole?
The IUPAC name of 3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole (CID 165113642) is 3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole is Cn1c(Cn2cnc(Br)n2)cnc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole?
The InChIKey is BFEUAHXOZYELSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN6O2/c1-12-5(2-9-7(12)14(15)16)3-13-4-10-6(8)11-13/h2,4H,3H2,1H3.
What are the key properties of 3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole?
3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole has a molecular weight of 287.08 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 165113642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).