3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole

C12H12BrFN4O3 — CID 115398890

IUPAC3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1-c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H12BrFN4O3/c1-21-3-2-17-11(7-13)15-16-12(17)8-4-9(14)6-10(5-8)18(19)20/h4-6H,2-3,7H2,1H3
InChIKeyDLVWBJHJMIBFGB-UHFFFAOYSA-N
MW359.16 g/mol
LogP2.53
Rot. Bonds6

About 3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole

3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 115398890) has the molecular formula C12H12BrFN4O3 and a molecular weight of 359.16 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID115398890
Molecular FormulaC12H12BrFN4O3
Molecular Weight359.16 g/mol
Exact Mass358.01
IUPAC Name3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1-c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H12BrFN4O3/c1-21-3-2-17-11(7-13)15-16-12(17)8-4-9(14)6-10(5-8)18(19)20/h4-6H,2-3,7H2,1H3
InChIKeyDLVWBJHJMIBFGB-UHFFFAOYSA-N
XLogP2.53
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(chloromethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397448
3-(bromomethyl)-5-(3-bromo-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398932
3-(bromomethyl)-4-tert-butyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole
CID 115399376
3-(chloromethyl)-4-ethyl-5-(3-fluoro-5-nitrophenyl)-1,2,4-triazole
CID 113302056
3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 113302496
[5-(3-bromo-5-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115396004
3-(bromomethyl)-5-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 107123845
3-(chloromethyl)-4-(2-methoxyethyl)-5-(2-methyl-5-nitrophenyl)-1,2,4-triazole
CID 115397454
[5-(3-bromo-5-nitrophenyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 115944162
3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115399708
[5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112593878
3-(bromomethyl)-4-tert-butyl-5-(3-chloro-5-nitrophenyl)-1,2,4-triazole
CID 115399460

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole (CID 115398890) is 3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1c(CBr)nnc1-c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is DLVWBJHJMIBFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O3/c1-21-3-2-17-11(7-13)15-16-12(17)8-4-9(14)6-10(5-8)18(19)20/h4-6H,2-3,7H2,1H3.
What are the key properties of 3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 359.16 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(3-fluoro-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 115398890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).