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

C13H15Br2N3 — CID 113302555

IUPAC3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1-c1ccc(C)c(Br)c1
InChIInChI=1S/C13H15Br2N3/c1-3-6-18-12(8-14)16-17-13(18)10-5-4-9(2)11(15)7-10/h4-5,7H,3,6,8H2,1-2H3
InChIKeyZWFNYPFBVULHNM-UHFFFAOYSA-N
MW373.09 g/mol
LogP4.32
Rot. Bonds4

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

3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole (PubChem CID 113302555) has the molecular formula C13H15Br2N3 and a molecular weight of 373.09 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole
PubChem CID113302555
Molecular FormulaC13H15Br2N3
Molecular Weight373.09 g/mol
Exact Mass370.96
IUPAC Name3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1-c1ccc(C)c(Br)c1
InChIInChI=1S/C13H15Br2N3/c1-3-6-18-12(8-14)16-17-13(18)10-5-4-9(2)11(15)7-10/h4-5,7H,3,6,8H2,1-2H3
InChIKeyZWFNYPFBVULHNM-UHFFFAOYSA-N
XLogP4.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.09
LogP ≤ 54.32
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)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole (CID 113302555) is 3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole is CCCn1c(CBr)nnc1-c1ccc(C)c(Br)c1.
What is the InChIKey of 3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole?
The InChIKey is ZWFNYPFBVULHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N3/c1-3-6-18-12(8-14)16-17-13(18)10-5-4-9(2)11(15)7-10/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole?
3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole has a molecular weight of 373.09 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(3-bromo-4-methylphenyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 113302555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).