3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole

C12H13BrFN3 — CID 115399500

IUPAC3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole
SMILESCCn1c(CBr)nnc1-c1ccc(F)c(C)c1
InChIInChI=1S/C12H13BrFN3/c1-3-17-11(7-13)15-16-12(17)9-4-5-10(14)8(2)6-9/h4-6H,3,7H2,1-2H3
InChIKeyKTCYVTVGDSQCPX-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.31
Rot. Bonds3

About 3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole

3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole (PubChem CID 115399500) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is 3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole
PubChem CID115399500
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Name3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole
SMILESCCn1c(CBr)nnc1-c1ccc(F)c(C)c1
InChIInChI=1S/C12H13BrFN3/c1-3-17-11(7-13)15-16-12(17)9-4-5-10(14)8(2)6-9/h4-6H,3,7H2,1-2H3
InChIKeyKTCYVTVGDSQCPX-UHFFFAOYSA-N
XLogP3.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115399465
3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302500
3-(bromomethyl)-5-(3-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115399483
3-(bromomethyl)-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 115399547
3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole
CID 113302555
3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 115399573
3-(bromomethyl)-5-(3-fluorophenyl)-4-propyl-1,2,4-triazole
CID 115399805
3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400132
3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole
CID 102885880
3-(4-bromo-3-fluorophenyl)-5-(bromomethyl)-4-methyl-1,2,4-triazole
CID 115399951
3-(4-fluoro-3-methylphenyl)-4-propyl-1,2,4-triazole
CID 115395074
3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115398022

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole (CID 115399500) is 3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole is CCn1c(CBr)nnc1-c1ccc(F)c(C)c1.
What is the InChIKey of 3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole?
The InChIKey is KTCYVTVGDSQCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3/c1-3-17-11(7-13)15-16-12(17)9-4-5-10(14)8(2)6-9/h4-6H,3,7H2,1-2H3.
What are the key properties of 3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole?
3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole has a molecular weight of 298.16 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 115399500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).