(5-bromo-3-methyltriazol-4-yl)-[(3S)-pyrrolidin-3-yl]methanol

C8H13BrN4O — CID 164654571

IUPAC(5-bromo-3-methyltriazol-4-yl)-[(3S)-pyrrolidin-3-yl]methanol
SMILESCn1nnc(Br)c1C(O)[C@H]1CCNC1
InChIInChI=1S/C8H13BrN4O/c1-13-6(8(9)11-12-13)7(14)5-2-3-10-4-5/h5,7,10,14H,2-4H2,1H3/t5-,7?/m0/s1
InChIKeyDDBQMHOKKONTTE-DSEUIKHZSA-N
MW261.12 g/mol
LogP0.22
Rot. Bonds2

About (5-bromo-3-methyltriazol-4-yl)-[(3S)-pyrrolidin-3-yl]methanol

(5-bromo-3-methyltriazol-4-yl)-[(3S)-pyrrolidin-3-yl]methanol (PubChem CID 164654571) has the molecular formula C8H13BrN4O and a molecular weight of 261.12 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-[(3S)-pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-[(3S)-pyrrolidin-3-yl]methanol
PubChem CID164654571
Molecular FormulaC8H13BrN4O
Molecular Weight261.12 g/mol
Exact Mass260.03
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-[(3S)-pyrrolidin-3-yl]methanol
SMILESCn1nnc(Br)c1C(O)[C@H]1CCNC1
InChIInChI=1S/C8H13BrN4O/c1-13-6(8(9)11-12-13)7(14)5-2-3-10-4-5/h5,7,10,14H,2-4H2,1H3/t5-,7?/m0/s1
InChIKeyDDBQMHOKKONTTE-DSEUIKHZSA-N
XLogP0.22
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[fluoro(pyrrolidin-2-yl)methyl]-1-methyltriazole
CID 106640206
2-(2-methyltetrazol-5-yl)-1-[(3S)-pyrrolidin-3-yl]ethanol
CID 164653633
7-bicyclo[4.1.0]heptanyl-(5-bromo-3-methyltriazol-4-yl)methanamine
CID 106464579
5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide
CID 106467102
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
(5-bromo-2-methylphenyl)-pyrrolidin-3-ylmethanol
CID 83693932
1-(5-bromo-3-methyltriazol-4-yl)-2-cyclohexylethanamine
CID 106464757
3-methyl-1-pyrrolidin-3-ylbutan-1-ol
CID 78158472
(5-bromo-3-methyltriazol-4-yl)-(2-methyloxolan-2-yl)methanol
CID 106461915
(5-bromo-3-methyltriazol-4-yl)-(4-tert-butylcyclohexyl)methanamine
CID 106462514
1-(5-bromo-3-methyltriazol-4-yl)-2-piperidin-4-ylethanone
CID 106464093

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-[(3S)-pyrrolidin-3-yl]methanol?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-[(3S)-pyrrolidin-3-yl]methanol (CID 164654571) is (5-bromo-3-methyltriazol-4-yl)-[(3S)-pyrrolidin-3-yl]methanol.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-[(3S)-pyrrolidin-3-yl]methanol?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-[(3S)-pyrrolidin-3-yl]methanol is Cn1nnc(Br)c1C(O)[C@H]1CCNC1.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-[(3S)-pyrrolidin-3-yl]methanol?
The InChIKey is DDBQMHOKKONTTE-DSEUIKHZSA-N. The full InChI is InChI=1S/C8H13BrN4O/c1-13-6(8(9)11-12-13)7(14)5-2-3-10-4-5/h5,7,10,14H,2-4H2,1H3/t5-,7?/m0/s1.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-[(3S)-pyrrolidin-3-yl]methanol?
(5-bromo-3-methyltriazol-4-yl)-[(3S)-pyrrolidin-3-yl]methanol has a molecular weight of 261.12 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyltriazol-4-yl)-[(3S)-pyrrolidin-3-yl]methanol is sourced from PubChem (CID 164654571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).