5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole

C13H23BrN4 — CID 80689947

IUPAC5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CN1CCCC1CCCBr
InChIInChI=1S/C13H23BrN4/c1-11(2)18-13(15-10-16-18)9-17-8-4-6-12(17)5-3-7-14/h10-12H,3-9H2,1-2H3
InChIKeyCQAGVGPMRIRDJD-UHFFFAOYSA-N
MW315.26 g/mol
LogP3.00
Rot. Bonds6

About 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole

5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole (PubChem CID 80689947) has the molecular formula C13H23BrN4 and a molecular weight of 315.26 g/mol. Its IUPAC name is 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole
PubChem CID80689947
Molecular FormulaC13H23BrN4
Molecular Weight315.26 g/mol
Exact Mass314.11
IUPAC Name5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1ncnc1CN1CCCC1CCCBr
InChIInChI=1S/C13H23BrN4/c1-11(2)18-13(15-10-16-18)9-17-8-4-6-12(17)5-3-7-14/h10-12H,3-9H2,1-2H3
InChIKeyCQAGVGPMRIRDJD-UHFFFAOYSA-N
XLogP3.00
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole (CID 80689947) is 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole is CC(C)n1ncnc1CN1CCCC1CCCBr.
What is the InChIKey of 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole?
The InChIKey is CQAGVGPMRIRDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN4/c1-11(2)18-13(15-10-16-18)9-17-8-4-6-12(17)5-3-7-14/h10-12H,3-9H2,1-2H3.
What are the key properties of 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole?
5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole has a molecular weight of 315.26 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-bromopropyl)pyrrolidin-1-yl]methyl]-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 80689947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).