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

C18H22BrN5OS — CID 16807734

IUPAC5-[(3-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCN1CCN(C(c2cccc(Br)c2)c2sc3nc(C)nn3c2O)CC1
InChIInChI=1S/C18H22BrN5OS/c1-3-22-7-9-23(10-8-22)15(13-5-4-6-14(19)11-13)16-17(25)24-18(26-16)20-12(2)21-24/h4-6,11,15,25H,3,7-10H2,1-2H3
InChIKeyHJRSIQABHIOHRQ-UHFFFAOYSA-N
MW436.38 g/mol
LogP3.29
Rot. Bonds4

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

5-[(3-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 16807734) has the molecular formula C18H22BrN5OS and a molecular weight of 436.38 g/mol. Its IUPAC name is 5-[(3-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(3-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID16807734
Molecular FormulaC18H22BrN5OS
Molecular Weight436.38 g/mol
Exact Mass435.07
IUPAC Name5-[(3-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCN1CCN(C(c2cccc(Br)c2)c2sc3nc(C)nn3c2O)CC1
InChIInChI=1S/C18H22BrN5OS/c1-3-22-7-9-23(10-8-22)15(13-5-4-6-14(19)11-13)16-17(25)24-18(26-16)20-12(2)21-24/h4-6,11,15,25H,3,7-10H2,1-2H3
InChIKeyHJRSIQABHIOHRQ-UHFFFAOYSA-N
XLogP3.29
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(R)-(3-bromophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30483989
5-[(4-ethylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4612090
5-[(3-bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576216
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
5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675291
5-[(3-bromophenyl)-pyrrolidin-1-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810524
5-[(S)-(3-bromophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30482651
5-[(4-ethylpiperazin-1-yl)-(2-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 44976635
5-[(S)-(3-bromophenyl)-(4-phenylpiperazin-1-yl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677182
5-[(S)-(4-ethylpiperazin-1-yl)-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7475726
1-[(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methylphenyl)methyl]piperidin-4-one
CID 110381983
5-[(R)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105082

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(3-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 16807734) is 5-[(3-bromophenyl)-(4-ethylpiperazin-1-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)-(4-ethylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(3-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCN1CCN(C(c2cccc(Br)c2)c2sc3nc(C)nn3c2O)CC1.
What is the InChIKey of 5-[(3-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is HJRSIQABHIOHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5OS/c1-3-22-7-9-23(10-8-22)15(13-5-4-6-14(19)11-13)16-17(25)24-18(26-16)20-12(2)21-24/h4-6,11,15,25H,3,7-10H2,1-2H3.
What are the key properties of 5-[(3-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(3-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 436.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 16807734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).