3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole

C13H15BrFN3 — CID 113302536

IUPAC3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1Cc1ccc(F)cc1
InChIInChI=1S/C13H15BrFN3/c1-2-7-18-12(16-17-13(18)9-14)8-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeyDYRVCLHGFMJLKD-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.31
Rot. Bonds5

About 3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole

3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole (PubChem CID 113302536) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole
PubChem CID113302536
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1Cc1ccc(F)cc1
InChIInChI=1S/C13H15BrFN3/c1-2-7-18-12(16-17-13(18)9-14)8-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeyDYRVCLHGFMJLKD-UHFFFAOYSA-N
XLogP3.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(bromomethyl)-5-[(3-methylphenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302508
3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302553
3-(bromomethyl)-5-(2,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302498
[5-[(4-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301704
[4-propyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanamine
CID 115944194
3-[(4-fluorophenyl)methyl]-4-methyl-1,2,4-triazole
CID 115395245
3-(bromomethyl)-5-(3-fluorophenyl)-4-propyl-1,2,4-triazole
CID 115399805
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 126113371
3-(bromomethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115399693
3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302500
3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115399708
3-(4-bromo-2,6-difluorophenyl)-5-(bromomethyl)-4-propyl-1,2,4-triazole
CID 115399696

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole (CID 113302536) is 3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole is CCCn1c(CBr)nnc1Cc1ccc(F)cc1.
What is the InChIKey of 3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole?
The InChIKey is DYRVCLHGFMJLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-2-7-18-12(16-17-13(18)9-14)8-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3.
What are the key properties of 3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole?
3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole has a molecular weight of 312.19 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-[(4-fluorophenyl)methyl]-4-propyl-1,2,4-triazole is sourced from PubChem (CID 113302536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).