3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole

C13H16BrN3O — CID 115398752

IUPAC3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole
SMILESCCOCCc1nnc(CBr)n1-c1ccccc1
InChIInChI=1S/C13H16BrN3O/c1-2-18-9-8-12-15-16-13(10-14)17(12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyVZCFULBKIBRWDL-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.74
Rot. Bonds6

About 3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole

3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole (PubChem CID 115398752) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole
PubChem CID115398752
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole
SMILESCCOCCc1nnc(CBr)n1-c1ccccc1
InChIInChI=1S/C13H16BrN3O/c1-2-18-9-8-12-15-16-13(10-14)17(12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyVZCFULBKIBRWDL-UHFFFAOYSA-N
XLogP2.74
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole
CID 115398768
2-[[5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391711
3-(bromomethyl)-4-phenyl-5-(propan-2-yloxymethyl)-1,2,4-triazole
CID 112605985
3-(bromomethyl)-5-(3-methoxy-2-methylpropyl)-4-phenyl-1,2,4-triazole
CID 113302222
3-(bromomethyl)-4-tert-butyl-5-(2-ethoxyethyl)-1,2,4-triazole
CID 115399385
3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole
CID 115398734
(5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine
CID 112592719
3-chloro-4-phenyl-5-propyl-1,2,4-triazole
CID 63384640
3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
CID 114754349
4-phenyl-5-(propoxymethyl)-1,2,4-triazole-3-sulfonamide
CID 114019070
3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115398710
[5-(3-methylbutyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395785

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole (CID 115398752) is 3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole is CCOCCc1nnc(CBr)n1-c1ccccc1.
What is the InChIKey of 3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole?
The InChIKey is VZCFULBKIBRWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-2-18-9-8-12-15-16-13(10-14)17(12)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3.
What are the key properties of 3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole?
3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole has a molecular weight of 310.19 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(2-ethoxyethyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 115398752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).