5-[2-(bromomethyl)pyrrolidin-1-yl]-1-methyltriazole

C8H13BrN4 — CID 130487103

IUPAC5-[2-(bromomethyl)pyrrolidin-1-yl]-1-methyltriazole
SMILESCn1nncc1N1CCCC1CBr
InChIInChI=1S/C8H13BrN4/c1-12-8(6-10-11-12)13-4-2-3-7(13)5-9/h6-7H,2-5H2,1H3
InChIKeyJRQFORJBZJQCGM-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.18
Rot. Bonds2

About 5-[2-(bromomethyl)pyrrolidin-1-yl]-1-methyltriazole

5-[2-(bromomethyl)pyrrolidin-1-yl]-1-methyltriazole (PubChem CID 130487103) has the molecular formula C8H13BrN4 and a molecular weight of 245.12 g/mol. Its IUPAC name is 5-[2-(bromomethyl)pyrrolidin-1-yl]-1-methyltriazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)pyrrolidin-1-yl]-1-methyltriazole
PubChem CID130487103
Molecular FormulaC8H13BrN4
Molecular Weight245.12 g/mol
Exact Mass244.03
IUPAC Name5-[2-(bromomethyl)pyrrolidin-1-yl]-1-methyltriazole
SMILESCn1nncc1N1CCCC1CBr
InChIInChI=1S/C8H13BrN4/c1-12-8(6-10-11-12)13-4-2-3-7(13)5-9/h6-7H,2-5H2,1H3
InChIKeyJRQFORJBZJQCGM-UHFFFAOYSA-N
XLogP1.18
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(bromomethyl)pyrrolidin-1-yl]-5-iodopyrimidine
CID 116649552
N-[[4-(3-methyltriazol-4-yl)morpholin-3-yl]methyl]propan-2-amine
CID 114223348
N-[[1-(3-ethyltriazol-4-yl)pyrrolidin-2-yl]methyl]propan-1-amine
CID 114223326
1-(2-bromoethyl)-4-(3-methyltriazol-4-yl)piperazine
CID 130487114
3-[2-(bromomethyl)pyrrolidin-1-yl]pyridazine
CID 80668055
[1-(3-methyltriazol-4-yl)piperidin-4-yl]methanamine
CID 130486423
5-[2-(bromomethyl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine
CID 102627084
2-[2-(bromomethyl)piperidin-1-yl]-3-methylpyrazine
CID 83063668
5-bromo-2-[2-(bromomethyl)piperidin-1-yl]-3-methylpyridine
CID 80676805
2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane
CID 116638705
3-[2-(bromomethyl)piperidin-1-yl]-6-methylpyridazine
CID 80676121
2-(bromomethyl)-1-[(2,5-dimethylpyrazol-3-yl)methyl]azepane
CID 116638368

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)pyrrolidin-1-yl]-1-methyltriazole?
The IUPAC name of 5-[2-(bromomethyl)pyrrolidin-1-yl]-1-methyltriazole (CID 130487103) is 5-[2-(bromomethyl)pyrrolidin-1-yl]-1-methyltriazole.
What is the SMILES notation for 5-[2-(bromomethyl)pyrrolidin-1-yl]-1-methyltriazole?
The canonical SMILES for 5-[2-(bromomethyl)pyrrolidin-1-yl]-1-methyltriazole is Cn1nncc1N1CCCC1CBr.
What is the InChIKey of 5-[2-(bromomethyl)pyrrolidin-1-yl]-1-methyltriazole?
The InChIKey is JRQFORJBZJQCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4/c1-12-8(6-10-11-12)13-4-2-3-7(13)5-9/h6-7H,2-5H2,1H3.
What are the key properties of 5-[2-(bromomethyl)pyrrolidin-1-yl]-1-methyltriazole?
5-[2-(bromomethyl)pyrrolidin-1-yl]-1-methyltriazole has a molecular weight of 245.12 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)pyrrolidin-1-yl]-1-methyltriazole is sourced from PubChem (CID 130487103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).