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

C13H16BrN3 — CID 115399766

IUPAC3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1-c1ccccc1C
InChIInChI=1S/C13H16BrN3/c1-3-8-17-12(9-14)15-16-13(17)11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3
InChIKeySRKYNNZUMYGONJ-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.56
Rot. Bonds4

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

3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole (PubChem CID 115399766) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole
PubChem CID115399766
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1-c1ccccc1C
InChIInChI=1S/C13H16BrN3/c1-3-8-17-12(9-14)15-16-13(17)11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3
InChIKeySRKYNNZUMYGONJ-UHFFFAOYSA-N
XLogP3.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.56
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-(2-chlorophenyl)-4-propyl-1,2,4-triazole
CID 115399740
3-(bromomethyl)-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 115399547
3-(bromomethyl)-5-(2,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302498
3-(bromomethyl)-5-(2,4-dichlorophenyl)-4-propyl-1,2,4-triazole
CID 113302502
[5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 107984338
3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole
CID 113302555
[5-(2-fluoro-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301728
3-(bromomethyl)-5-(3-fluorophenyl)-4-propyl-1,2,4-triazole
CID 115399805
3-(bromomethyl)-5-(3,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302500
3-(bromomethyl)-5-[(2-chlorophenyl)methyl]-4-propyl-1,2,4-triazole
CID 113302553
3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115399708
[5-(2,5-dimethylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301734

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole (CID 115399766) is 3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole is CCCn1c(CBr)nnc1-c1ccccc1C.
What is the InChIKey of 3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole?
The InChIKey is SRKYNNZUMYGONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-3-8-17-12(9-14)15-16-13(17)11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole?
3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole has a molecular weight of 294.20 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 115399766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).