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

C12H14BrN3 — CID 115398768

IUPAC3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(CBr)n1-c1ccccc1
InChIInChI=1S/C12H14BrN3/c1-2-6-11-14-15-12(9-13)16(11)10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
InChIKeyLHTYUUBVNRGOGY-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.11
Rot. Bonds4

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

3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole (PubChem CID 115398768) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole
PubChem CID115398768
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(CBr)n1-c1ccccc1
InChIInChI=1S/C12H14BrN3/c1-2-6-11-14-15-12(9-13)16(11)10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
InChIKeyLHTYUUBVNRGOGY-UHFFFAOYSA-N
XLogP3.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole (CID 115398768) is 3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole is CCCc1nnc(CBr)n1-c1ccccc1.
What is the InChIKey of 3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole?
The InChIKey is LHTYUUBVNRGOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-2-6-11-14-15-12(9-13)16(11)10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3.
What are the key properties of 3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole?
3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole has a molecular weight of 280.17 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole is sourced from PubChem (CID 115398768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).