4-bromo-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methyltriazole

C8H12BrFN4 — CID 106640206

IUPAC4-bromo-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methyltriazole
SMILESCn1nnc(Br)c1C(F)C1CCCN1
InChIInChI=1S/C8H12BrFN4/c1-14-7(8(9)12-13-14)6(10)5-3-2-4-11-5/h5-6,11H,2-4H2,1H3
InChIKeyQIAYSEYTHYWSJG-UHFFFAOYSA-N
MW263.11 g/mol
LogP1.34
Rot. Bonds2

About 4-bromo-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methyltriazole

4-bromo-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methyltriazole (PubChem CID 106640206) has the molecular formula C8H12BrFN4 and a molecular weight of 263.11 g/mol. Its IUPAC name is 4-bromo-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methyltriazole.

Molecular Properties

Compound Name4-bromo-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methyltriazole
PubChem CID106640206
Molecular FormulaC8H12BrFN4
Molecular Weight263.11 g/mol
Exact Mass262.02
IUPAC Name4-bromo-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methyltriazole
SMILESCn1nnc(Br)c1C(F)C1CCCN1
InChIInChI=1S/C8H12BrFN4/c1-14-7(8(9)12-13-14)6(10)5-3-2-4-11-5/h5-6,11H,2-4H2,1H3
InChIKeyQIAYSEYTHYWSJG-UHFFFAOYSA-N
XLogP1.34
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-3-methyltriazol-4-yl)-[(3S)-pyrrolidin-3-yl]methanol
CID 164654571
7-bicyclo[4.1.0]heptanyl-(5-bromo-3-methyltriazol-4-yl)methanamine
CID 106464579
2-chloro-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methylimidazole
CID 164644961
5-(2-fluoro-2-pyrrolidin-2-ylethyl)-1-methyl-1,2,4-triazole
CID 106640178
1-(5-bromo-3-methyltriazol-4-yl)-2-cycloheptylethanamine
CID 106464672
1-(5-bromo-3-methyltriazol-4-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
CID 106462912
1-(5-bromo-3-methyltriazol-4-yl)-2-cyclohexylethanamine
CID 106464757
1-(5-bromo-3-methyltriazol-4-yl)-1-fluoro-N,2-dimethylpropan-2-amine
CID 130589747
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(5-bromo-3-methyltriazol-4-yl)methanamine
CID 106464960
(5-bromo-3-methyltriazol-4-yl)-(2,2-dimethylcyclopropyl)methanamine
CID 107005213
N-[(5-bromo-3-methyltriazol-4-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]ethanamine
CID 106462913
(5-bromo-3-methyltriazol-4-yl)-(4-tert-butylcyclohexyl)methanamine
CID 106462514

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methyltriazole?
The IUPAC name of 4-bromo-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methyltriazole (CID 106640206) is 4-bromo-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methyltriazole.
What is the SMILES notation for 4-bromo-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methyltriazole?
The canonical SMILES for 4-bromo-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methyltriazole is Cn1nnc(Br)c1C(F)C1CCCN1.
What is the InChIKey of 4-bromo-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methyltriazole?
The InChIKey is QIAYSEYTHYWSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrFN4/c1-14-7(8(9)12-13-14)6(10)5-3-2-4-11-5/h5-6,11H,2-4H2,1H3.
What are the key properties of 4-bromo-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methyltriazole?
4-bromo-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methyltriazole has a molecular weight of 263.11 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methyltriazole is sourced from PubChem (CID 106640206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).