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

C11H11BrN4O2 — CID 62396011

IUPAC4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole
SMILESO=[N+]([O-])c1cccc(Cn2cc(CCBr)nn2)c1
InChIInChI=1S/C11H11BrN4O2/c12-5-4-10-8-15(14-13-10)7-9-2-1-3-11(6-9)16(17)18/h1-3,6,8H,4-5,7H2
InChIKeyKJTLVMWEDWBZIB-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.17
Rot. Bonds5

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

4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole (PubChem CID 62396011) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole
PubChem CID62396011
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole
SMILESO=[N+]([O-])c1cccc(Cn2cc(CCBr)nn2)c1
InChIInChI=1S/C11H11BrN4O2/c12-5-4-10-8-15(14-13-10)7-9-2-1-3-11(6-9)16(17)18/h1-3,6,8H,4-5,7H2
InChIKeyKJTLVMWEDWBZIB-UHFFFAOYSA-N
XLogP2.17
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.17
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

2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 55067377
2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192281
4-[(3-nitrophenoxy)methyl]-1-[(4-nitrophenyl)methyl]triazole
CID 127038779
4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole
CID 82930440
3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460595
1-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 777340
3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107461029
4-[(3-nitrophenyl)methyl]-1H-tetrazol-5-one
CID 150670367
3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460638
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine
CID 79261155
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine
CID 63985931
4-(2-chloroethyl)-1-[(3-methoxyphenyl)methyl]triazole
CID 62401413

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole?
The IUPAC name of 4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole (CID 62396011) is 4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole is O=[N+]([O-])c1cccc(Cn2cc(CCBr)nn2)c1.
What is the InChIKey of 4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole?
The InChIKey is KJTLVMWEDWBZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c12-5-4-10-8-15(14-13-10)7-9-2-1-3-11(6-9)16(17)18/h1-3,6,8H,4-5,7H2.
What are the key properties of 4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole?
4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole has a molecular weight of 311.14 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-[(3-nitrophenyl)methyl]triazole is sourced from PubChem (CID 62396011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).