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

C20H24F3N5OS — CID 18576186

IUPAC2-ethyl-5-[(4-ethylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc(C(c3cccc(C(F)(F)F)c3)N3CCN(CC)CC3)c(O)n2n1
InChIInChI=1S/C20H24F3N5OS/c1-3-15-24-19-28(25-15)18(29)17(30-19)16(27-10-8-26(4-2)9-11-27)13-6-5-7-14(12-13)20(21,22)23/h5-7,12,16,29H,3-4,8-11H2,1-2H3
InChIKeyQNNNOGWZFLRRHY-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.80
Rot. Bonds5

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

2-ethyl-5-[(4-ethylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 18576186) has the molecular formula C20H24F3N5OS and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-ethyl-5-[(4-ethylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-ethyl-5-[(4-ethylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID18576186
Molecular FormulaC20H24F3N5OS
Molecular Weight439.51 g/mol
Exact Mass439.17
IUPAC Name2-ethyl-5-[(4-ethylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc(C(c3cccc(C(F)(F)F)c3)N3CCN(CC)CC3)c(O)n2n1
InChIInChI=1S/C20H24F3N5OS/c1-3-15-24-19-28(25-15)18(29)17(30-19)16(27-10-8-26(4-2)9-11-27)13-6-5-7-14(12-13)20(21,22)23/h5-7,12,16,29H,3-4,8-11H2,1-2H3
InChIKeyQNNNOGWZFLRRHY-UHFFFAOYSA-N
XLogP3.80
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethyl-5-[(R)-pyrrolidin-1-yl-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293518
methyl 1-[(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 18576066
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
1-[4-[(S)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 7294471
5-[(R)-(4-benzylpiperazin-1-yl)-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677531
2-ethyl-5-[(R)-[4-(2-hydroxyethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294373
5-[(3,4-difluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16822855
2-ethyl-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677696
5-[(4-benzylpiperazin-1-yl)-(4-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16810590
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-[(S)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293962
5-[(4-chlorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576267

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(4-ethylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 2-ethyl-5-[(4-ethylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 18576186) is 2-ethyl-5-[(4-ethylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 2-ethyl-5-[(4-ethylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 2-ethyl-5-[(4-ethylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc(C(c3cccc(C(F)(F)F)c3)N3CCN(CC)CC3)c(O)n2n1.
What is the InChIKey of 2-ethyl-5-[(4-ethylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is QNNNOGWZFLRRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5OS/c1-3-15-24-19-28(25-15)18(29)17(30-19)16(27-10-8-26(4-2)9-11-27)13-6-5-7-14(12-13)20(21,22)23/h5-7,12,16,29H,3-4,8-11H2,1-2H3.
What are the key properties of 2-ethyl-5-[(4-ethylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-ethyl-5-[(4-ethylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 439.51 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(4-ethylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 18576186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).