5-[(3-bromophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C21H19BrN4OS — CID 16807810

IUPAC5-[(3-bromophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3cccc(Br)c3)N3CCc4ccccc4C3)c(O)n2n1
InChIInChI=1S/C21H19BrN4OS/c1-13-23-21-26(24-13)20(27)19(28-21)18(15-7-4-8-17(22)11-15)25-10-9-14-5-2-3-6-16(14)12-25/h2-8,11,18,27H,9-10,12H2,1H3
InChIKeyDWQIXYIRDACZCJ-UHFFFAOYSA-N
MW455.38 g/mol
LogP4.72
Rot. Bonds3

About 5-[(3-bromophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(3-bromophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 16807810) has the molecular formula C21H19BrN4OS and a molecular weight of 455.38 g/mol. Its IUPAC name is 5-[(3-bromophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(3-bromophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID16807810
Molecular FormulaC21H19BrN4OS
Molecular Weight455.38 g/mol
Exact Mass454.05
IUPAC Name5-[(3-bromophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3cccc(Br)c3)N3CCc4ccccc4C3)c(O)n2n1
InChIInChI=1S/C21H19BrN4OS/c1-13-23-21-26(24-13)20(27)19(28-21)18(15-7-4-8-17(22)11-15)25-10-9-14-5-2-3-6-16(14)12-25/h2-8,11,18,27H,9-10,12H2,1H3
InChIKeyDWQIXYIRDACZCJ-UHFFFAOYSA-N
XLogP4.72
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(3-bromophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 16807810) is 5-[(3-bromophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(3-bromophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(3-bromophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3cccc(Br)c3)N3CCc4ccccc4C3)c(O)n2n1.
What is the InChIKey of 5-[(3-bromophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is DWQIXYIRDACZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4OS/c1-13-23-21-26(24-13)20(27)19(28-21)18(15-7-4-8-17(22)11-15)25-10-9-14-5-2-3-6-16(14)12-25/h2-8,11,18,27H,9-10,12H2,1H3.
What are the key properties of 5-[(3-bromophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(3-bromophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 455.38 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 16807810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).