4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole

C10H13BrN6O2 — CID 81449709

IUPAC4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
SMILESCc1ncc([N+](=O)[O-])n1CCn1cc(C(C)Br)nn1
InChIInChI=1S/C10H13BrN6O2/c1-7(11)9-6-15(14-13-9)3-4-16-8(2)12-5-10(16)17(18)19/h5-7H,3-4H2,1-2H3
InChIKeyGIPACQRQQHNTCY-UHFFFAOYSA-N
MW329.16 g/mol
LogP1.85
Rot. Bonds5

About 4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole

4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole (PubChem CID 81449709) has the molecular formula C10H13BrN6O2 and a molecular weight of 329.16 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
PubChem CID81449709
Molecular FormulaC10H13BrN6O2
Molecular Weight329.16 g/mol
Exact Mass328.03
IUPAC Name4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole
SMILESCc1ncc([N+](=O)[O-])n1CCn1cc(C(C)Br)nn1
InChIInChI=1S/C10H13BrN6O2/c1-7(11)9-6-15(14-13-9)3-4-16-8(2)12-5-10(16)17(18)19/h5-7H,3-4H2,1-2H3
InChIKeyGIPACQRQQHNTCY-UHFFFAOYSA-N
XLogP1.85
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole?
The IUPAC name of 4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole (CID 81449709) is 4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole is Cc1ncc([N+](=O)[O-])n1CCn1cc(C(C)Br)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole?
The InChIKey is GIPACQRQQHNTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN6O2/c1-7(11)9-6-15(14-13-9)3-4-16-8(2)12-5-10(16)17(18)19/h5-7H,3-4H2,1-2H3.
What are the key properties of 4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole?
4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole has a molecular weight of 329.16 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazole is sourced from PubChem (CID 81449709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).