(3R,4R)-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol

C13H16N4O — CID 46939331

IUPAC(3R,4R)-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol
SMILESO[C@H]1CNC[C@@H]1c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C13H16N4O/c18-13-7-14-6-11(13)12-9-17(16-15-12)8-10-4-2-1-3-5-10/h1-5,9,11,13-14,18H,6-8H2/t11-,13+/m1/s1
InChIKeyHDCSKJUMBLBBDC-YPMHNXCESA-N
MW244.30 g/mol
LogP0.37
Rot. Bonds3

About (3R,4R)-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol

(3R,4R)-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol (PubChem CID 46939331) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is (3R,4R)-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol
PubChem CID46939331
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name(3R,4R)-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol
SMILESO[C@H]1CNC[C@@H]1c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C13H16N4O/c18-13-7-14-6-11(13)12-9-17(16-15-12)8-10-4-2-1-3-5-10/h1-5,9,11,13-14,18H,6-8H2/t11-,13+/m1/s1
InChIKeyHDCSKJUMBLBBDC-YPMHNXCESA-N
XLogP0.37
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol
CID 75244671
[5-(1-benzyltriazol-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 139600774
1-benzyl-4-fluorotriazole
CID 102109152
(2R)-3-benzyl-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
CID 99964469
1-benzyltriazole-4-carbonyl chloride
CID 87720228
1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride
CID 120944677
1-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)triazole-4-carboxamide
CID 111658731
1,4-dibenzyltriazole
CID 56663361
(1-benzyltriazol-4-yl)-piperazin-1-ylmethanone
CID 119402143
(2R)-3-benzyl-2-[1-[(3-bromophenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966607
3-azabicyclo[3.1.0]hexane;3-benzyl-3-azabicyclo[3.1.0]hexane;methanol;hydrochloride
CID 160557029
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol (CID 46939331) is (3R,4R)-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol is O[C@H]1CNC[C@@H]1c1cn(Cc2ccccc2)nn1.
What is the InChIKey of (3R,4R)-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol?
The InChIKey is HDCSKJUMBLBBDC-YPMHNXCESA-N. The full InChI is InChI=1S/C13H16N4O/c18-13-7-14-6-11(13)12-9-17(16-15-12)8-10-4-2-1-3-5-10/h1-5,9,11,13-14,18H,6-8H2/t11-,13+/m1/s1.
What are the key properties of (3R,4R)-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol?
(3R,4R)-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol has a molecular weight of 244.30 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(1-benzyltriazol-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 46939331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).