5-[(R)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C21H21N4OS+ — CID 2148989

IUPAC5-[(R)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1ccc([C@H](c2sc3ncnn3c2O)[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H20N4OS/c1-14-6-8-16(9-7-14)18(19-20(26)25-21(27-19)22-13-23-25)24-11-10-15-4-2-3-5-17(15)12-24/h2-9,13,18,26H,10-12H2,1H3/p+1/t18-/m1/s1
InChIKeyCPEDWIUWUSNASB-GOSISDBHSA-O
MW377.49 g/mol
LogP2.54
Rot. Bonds3

About 5-[(R)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(R)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 2148989) has the molecular formula C21H21N4OS+ and a molecular weight of 377.49 g/mol. Its IUPAC name is 5-[(R)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(R)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID2148989
Molecular FormulaC21H21N4OS+
Molecular Weight377.49 g/mol
Exact Mass377.14
IUPAC Name5-[(R)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1ccc([C@H](c2sc3ncnn3c2O)[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H20N4OS/c1-14-6-8-16(9-7-14)18(19-20(26)25-21(27-19)22-13-23-25)24-11-10-15-4-2-3-5-17(15)12-24/h2-9,13,18,26H,10-12H2,1H3/p+1/t18-/m1/s1
InChIKeyCPEDWIUWUSNASB-GOSISDBHSA-O
XLogP2.54
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(R)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol with MolForge

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Related Compounds

2-methyl-5-[(S)-phenyl(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104775
2-methyl-5-[(S)-(4-propan-2-ylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104991
methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 2148941
5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148857
5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4092559
5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172840
5-[(R)-furan-2-yl(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105393
2-ethyl-5-[(S)-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl(thiophen-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294441
2-methyl-5-[(S)-(4-methylphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104813
2-ethyl-5-[(R)-furan-2-yl(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294443
5-[(R)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172850
5-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 3438022

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(R)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 2148989) is 5-[(R)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(R)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(R)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1ccc([C@H](c2sc3ncnn3c2O)[NH+]2CCc3ccccc3C2)cc1.
What is the InChIKey of 5-[(R)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is CPEDWIUWUSNASB-GOSISDBHSA-O. The full InChI is InChI=1S/C21H20N4OS/c1-14-6-8-16(9-7-14)18(19-20(26)25-21(27-19)22-13-23-25)24-11-10-15-4-2-3-5-17(15)12-24/h2-9,13,18,26H,10-12H2,1H3/p+1/t18-/m1/s1.
What are the key properties of 5-[(R)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 377.49 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 2148989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).