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

C18H19F3N4OS — CID 7293518

IUPAC2-ethyl-5-[(R)-pyrrolidin-1-yl-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@@H](c3cccc(C(F)(F)F)c3)N3CCCC3)c(O)n2n1
InChIInChI=1S/C18H19F3N4OS/c1-2-13-22-17-25(23-13)16(26)15(27-17)14(24-8-3-4-9-24)11-6-5-7-12(10-11)18(19,20)21/h5-7,10,14,26H,2-4,8-9H2,1H3/t14-/m1/s1
InChIKeyVESFXIWTPFWUEZ-CQSZACIVSA-N
MW396.44 g/mol
LogP4.26
Rot. Bonds4

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

2-ethyl-5-[(R)-pyrrolidin-1-yl-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7293518) has the molecular formula C18H19F3N4OS and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-ethyl-5-[(R)-pyrrolidin-1-yl-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name2-ethyl-5-[(R)-pyrrolidin-1-yl-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID7293518
Molecular FormulaC18H19F3N4OS
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC Name2-ethyl-5-[(R)-pyrrolidin-1-yl-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCCc1nc2sc([C@@H](c3cccc(C(F)(F)F)c3)N3CCCC3)c(O)n2n1
InChIInChI=1S/C18H19F3N4OS/c1-2-13-22-17-25(23-13)16(26)15(27-17)14(24-8-3-4-9-24)11-6-5-7-12(10-11)18(19,20)21/h5-7,10,14,26H,2-4,8-9H2,1H3/t14-/m1/s1
InChIKeyVESFXIWTPFWUEZ-CQSZACIVSA-N
XLogP4.26
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
2-ethyl-5-[(4-methoxyphenyl)-pyrrolidin-1-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 110382052
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)-1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294019
5-[(S)-(3-bromophenyl)-[(3S)-3-methylpiperidin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 51722718
methyl 1-[(R)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylate
CID 30676311
2-ethyl-5-[(S)-morpholin-4-yl-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294090
5-[(4-benzylpiperazin-1-yl)-(3,4-difluorophenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 18576261
2-ethyl-5-[(S)-(4-methylphenyl)-(4-methylpiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7293756
methyl 1-[(S)-(3,4-dimethoxyphenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 30676351
1-[4-[(S)-(4-chlorophenyl)-(2-ethyl-6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 7294463

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(R)-pyrrolidin-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-[(R)-pyrrolidin-1-yl-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7293518) is 2-ethyl-5-[(R)-pyrrolidin-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-[(R)-pyrrolidin-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-[(R)-pyrrolidin-1-yl-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@@H](c3cccc(C(F)(F)F)c3)N3CCCC3)c(O)n2n1.
What is the InChIKey of 2-ethyl-5-[(R)-pyrrolidin-1-yl-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is VESFXIWTPFWUEZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19F3N4OS/c1-2-13-22-17-25(23-13)16(26)15(27-17)14(24-8-3-4-9-24)11-6-5-7-12(10-11)18(19,20)21/h5-7,10,14,26H,2-4,8-9H2,1H3/t14-/m1/s1.
What are the key properties of 2-ethyl-5-[(R)-pyrrolidin-1-yl-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
2-ethyl-5-[(R)-pyrrolidin-1-yl-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 396.44 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(R)-pyrrolidin-1-yl-[3-(trifluoromethyl)phenyl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7293518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).