[3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone

C9H13BrN4O — CID 130521226

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCC(CBr)C2)nn1
InChIInChI=1S/C9H13BrN4O/c1-13-6-8(11-12-13)9(15)14-3-2-7(4-10)5-14/h6-7H,2-5H2,1H3
InChIKeyGPSRNVRENIXKMC-UHFFFAOYSA-N
MW273.13 g/mol
LogP0.67
Rot. Bonds2

About [3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone

[3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone (PubChem CID 130521226) has the molecular formula C9H13BrN4O and a molecular weight of 273.13 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
PubChem CID130521226
Molecular FormulaC9H13BrN4O
Molecular Weight273.13 g/mol
Exact Mass272.03
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCC(CBr)C2)nn1
InChIInChI=1S/C9H13BrN4O/c1-13-6-8(11-12-13)9(15)14-3-2-7(4-10)5-14/h6-7H,2-5H2,1H3
InChIKeyGPSRNVRENIXKMC-UHFFFAOYSA-N
XLogP0.67
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(chloromethyl)piperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 164663089
(3-bromo-4-methylpiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 164663138
(3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 130521214
(3-aminopiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 121200479
[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 129270615
[3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802318
[3-(bromomethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 80666813
1-(1-methyltriazole-4-carbonyl)piperidine-4-carboxylic acid
CID 110461894
[4-(dimethylamino)piperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 110471518
[3-[(6-cyclopropylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 154576135
(3,5-dimethylpiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 110436926
(1-methyltriazol-4-yl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 110471567

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone (CID 130521226) is [3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone is Cn1cc(C(=O)N2CCC(CBr)C2)nn1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone?
The InChIKey is GPSRNVRENIXKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O/c1-13-6-8(11-12-13)9(15)14-3-2-7(4-10)5-14/h6-7H,2-5H2,1H3.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone has a molecular weight of 273.13 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone is sourced from PubChem (CID 130521226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).