3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole

C15H26BrN3 — CID 115399261

IUPAC3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole
SMILESCCCCCCCCCc1nnc(CBr)n1C1CC1
InChIInChI=1S/C15H26BrN3/c1-2-3-4-5-6-7-8-9-14-17-18-15(12-16)19(14)13-10-11-13/h13H,2-12H2,1H3
InChIKeyFRCKTBJQLFIQDU-UHFFFAOYSA-N
MW328.30 g/mol
LogP4.80
Rot. Bonds10

About 3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole

3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole (PubChem CID 115399261) has the molecular formula C15H26BrN3 and a molecular weight of 328.30 g/mol. Its IUPAC name is 3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole
PubChem CID115399261
Molecular FormulaC15H26BrN3
Molecular Weight328.30 g/mol
Exact Mass327.13
IUPAC Name3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole
SMILESCCCCCCCCCc1nnc(CBr)n1C1CC1
InChIInChI=1S/C15H26BrN3/c1-2-3-4-5-6-7-8-9-14-17-18-15(12-16)19(14)13-10-11-13/h13H,2-12H2,1H3
InChIKeyFRCKTBJQLFIQDU-UHFFFAOYSA-N
XLogP4.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole (CID 115399261) is 3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole is CCCCCCCCCc1nnc(CBr)n1C1CC1.
What is the InChIKey of 3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole?
The InChIKey is FRCKTBJQLFIQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrN3/c1-2-3-4-5-6-7-8-9-14-17-18-15(12-16)19(14)13-10-11-13/h13H,2-12H2,1H3.
What are the key properties of 3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole?
3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole has a molecular weight of 328.30 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-cyclopropyl-5-nonyl-1,2,4-triazole is sourced from PubChem (CID 115399261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).