(2S,4S,5R)-4-methyl-5-phenyl-2-[4-(2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl)phenyl]-1,3-oxazolidine

C22H21N4O+ — CID 10498616

IUPAC(2S,4S,5R)-4-methyl-5-phenyl-2-[4-(2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl)phenyl]-1,3-oxazolidine
SMILESC[C@@H]1N[C@H](c2ccc(C3N=c4cccc[n+]4=N3)cc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C22H21N4O/c1-15-20(16-7-3-2-4-8-16)27-22(23-15)18-12-10-17(11-13-18)21-24-19-9-5-6-14-26(19)25-21/h2-15,20-23H,1H3/q+1/t15-,20-,21?,22-/m0/s1
InChIKeyCCKHMMLJSQXYBQ-WJNOUSRZSA-N
MW357.44 g/mol
LogP3.09
Rot. Bonds3

About (2S,4S,5R)-4-methyl-5-phenyl-2-[4-(2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl)phenyl]-1,3-oxazolidine

(2S,4S,5R)-4-methyl-5-phenyl-2-[4-(2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl)phenyl]-1,3-oxazolidine (PubChem CID 10498616) has the molecular formula C22H21N4O+ and a molecular weight of 357.44 g/mol. Its IUPAC name is (2S,4S,5R)-4-methyl-5-phenyl-2-[4-(2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl)phenyl]-1,3-oxazolidine.

Molecular Properties

Compound Name(2S,4S,5R)-4-methyl-5-phenyl-2-[4-(2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl)phenyl]-1,3-oxazolidine
PubChem CID10498616
Molecular FormulaC22H21N4O+
Molecular Weight357.44 g/mol
Exact Mass357.17
IUPAC Name(2S,4S,5R)-4-methyl-5-phenyl-2-[4-(2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl)phenyl]-1,3-oxazolidine
SMILESC[C@@H]1N[C@H](c2ccc(C3N=c4cccc[n+]4=N3)cc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C22H21N4O/c1-15-20(16-7-3-2-4-8-16)27-22(23-15)18-12-10-17(11-13-18)21-24-19-9-5-6-14-26(19)25-21/h2-15,20-23H,1H3/q+1/t15-,20-,21?,22-/m0/s1
InChIKeyCCKHMMLJSQXYBQ-WJNOUSRZSA-N
XLogP3.09
TPSA51.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S,4S,5R)-4-methyl-5-phenyl-2-[4-(2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl)phenyl]-1,3-oxazolidine 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

(2S,4S,5R)-2-(4-fluorophenyl)-4-methyl-5-phenyl-1,3-oxazolidine
CID 10796683
4-methyl-5-phenyl-2-pyridin-3-yl-1,3-oxazolidine
CID 584280
2-(furan-3-yl)-4-methyl-5-phenyl-1,3-oxazolidine
CID 578967
(2S,4S,5R)-2,4-dimethyl-5-phenyl-1,3-oxazolidine
CID 130754154
(2R,3S)-2-methyl-3-phenyloxirane
CID 6452030
(2R)-2-methyl-3-phenyloxirane
CID 12040001
2,3,5,6,8,9,11,12,14,15-decakis-phenyl-1,4,7,10,13-pentaoxacyclopentadecane
CID 20606657
2-[6-(4,5-diphenyl-1,3-oxazolidin-2-yl)-2-pyridinyl]-4,5-diphenyl-1,3-oxazolidine
CID 154629570
(3S)-3-phenyloxaziridine
CID 143593965
3-phenyloxaziridine
CID 18523120
2-(4-bromophenyl)-3-methyl-6-phenylmorpholine
CID 43438861
2-(4-methylphenyl)-3-phenyloxirane
CID 602487

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-methyl-5-phenyl-2-[4-(2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl)phenyl]-1,3-oxazolidine?
The IUPAC name of (2S,4S,5R)-4-methyl-5-phenyl-2-[4-(2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl)phenyl]-1,3-oxazolidine (CID 10498616) is (2S,4S,5R)-4-methyl-5-phenyl-2-[4-(2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl)phenyl]-1,3-oxazolidine.
What is the SMILES notation for (2S,4S,5R)-4-methyl-5-phenyl-2-[4-(2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl)phenyl]-1,3-oxazolidine?
The canonical SMILES for (2S,4S,5R)-4-methyl-5-phenyl-2-[4-(2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl)phenyl]-1,3-oxazolidine is C[C@@H]1N[C@H](c2ccc(C3N=c4cccc[n+]4=N3)cc2)O[C@@H]1c1ccccc1.
What is the InChIKey of (2S,4S,5R)-4-methyl-5-phenyl-2-[4-(2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl)phenyl]-1,3-oxazolidine?
The InChIKey is CCKHMMLJSQXYBQ-WJNOUSRZSA-N. The full InChI is InChI=1S/C22H21N4O/c1-15-20(16-7-3-2-4-8-16)27-22(23-15)18-12-10-17(11-13-18)21-24-19-9-5-6-14-26(19)25-21/h2-15,20-23H,1H3/q+1/t15-,20-,21?,22-/m0/s1.
What are the key properties of (2S,4S,5R)-4-methyl-5-phenyl-2-[4-(2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl)phenyl]-1,3-oxazolidine?
(2S,4S,5R)-4-methyl-5-phenyl-2-[4-(2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl)phenyl]-1,3-oxazolidine has a molecular weight of 357.44 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-methyl-5-phenyl-2-[4-(2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-2-yl)phenyl]-1,3-oxazolidine is sourced from PubChem (CID 10498616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).