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

C24H27N4OS+ — CID 7104991

IUPAC2-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
SMILESCc1nc2sc([C@H](c3ccc(C(C)C)cc3)[NH+]3CCc4ccccc4C3)c(O)n2n1
InChIInChI=1S/C24H26N4OS/c1-15(2)17-8-10-19(11-9-17)21(22-23(29)28-24(30-22)25-16(3)26-28)27-13-12-18-6-4-5-7-20(18)14-27/h4-11,15,21,29H,12-14H2,1-3H3/p+1/t21-/m0/s1
InChIKeyVDSKFSFLFIVCLY-NRFANRHFSA-O
MW419.57 g/mol
LogP3.66
Rot. Bonds4

About 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

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 (PubChem CID 7104991) has the molecular formula C24H27N4OS+ and a molecular weight of 419.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID7104991
Molecular FormulaC24H27N4OS+
Molecular Weight419.57 g/mol
Exact Mass419.19
IUPAC Name2-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
SMILESCc1nc2sc([C@H](c3ccc(C(C)C)cc3)[NH+]3CCc4ccccc4C3)c(O)n2n1
InChIInChI=1S/C24H26N4OS/c1-15(2)17-8-10-19(11-9-17)21(22-23(29)28-24(30-22)25-16(3)26-28)27-13-12-18-6-4-5-7-20(18)14-27/h4-11,15,21,29H,12-14H2,1-3H3/p+1/t21-/m0/s1
InChIKeyVDSKFSFLFIVCLY-NRFANRHFSA-O
XLogP3.66
TPSA54.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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
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
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
2-methyl-5-[(R)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104709
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
5-[(S)-(4-hydroxypiperidin-1-ium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7099188
5-[2,3-dihydroindol-1-yl-(4-propan-2-ylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 5055870
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
5-[(R)-(4-ethylpiperazine-1,4-diium-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104819
5-[(R)-(4-benzylpiperazine-1,4-diium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104769
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)-(4-ethylpiperazine-1,4-diium-1-yl)-(4-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105147

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2sc([C@H](c3ccc(C(C)C)cc3)[NH+]3CCc4ccccc4C3)c(O)n2n1.
What is the InChIKey of 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?
The InChIKey is VDSKFSFLFIVCLY-NRFANRHFSA-O. The full InChI is InChI=1S/C24H26N4OS/c1-15(2)17-8-10-19(11-9-17)21(22-23(29)28-24(30-22)25-16(3)26-28)27-13-12-18-6-4-5-7-20(18)14-27/h4-11,15,21,29H,12-14H2,1-3H3/p+1/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 419.57 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7104991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).