5-[(R)-(3-fluorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C16H18FN4O2S+ — CID 2149123

IUPAC5-[(R)-(3-fluorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESOc1c(C(c2cccc(F)c2)[NH+]2CCC(O)CC2)sc2ncnn12
InChIInChI=1S/C16H17FN4O2S/c17-11-3-1-2-10(8-11)13(20-6-4-12(22)5-7-20)14-15(23)21-16(24-14)18-9-19-21/h1-3,8-9,12-13,22-23H,4-7H2/p+1
InChIKeyXGWIDPSYTRZGHU-UHFFFAOYSA-O
MW349.41 g/mol
LogP0.76
Rot. Bonds3

About 5-[(R)-(3-fluorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(R)-(3-fluorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 2149123) has the molecular formula C16H18FN4O2S+ and a molecular weight of 349.41 g/mol. Its IUPAC name is 5-[(R)-(3-fluorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(R)-(3-fluorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID2149123
Molecular FormulaC16H18FN4O2S+
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name5-[(R)-(3-fluorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESOc1c(C(c2cccc(F)c2)[NH+]2CCC(O)CC2)sc2ncnn12
InChIInChI=1S/C16H17FN4O2S/c17-11-3-1-2-10(8-11)13(20-6-4-12(22)5-7-20)14-15(23)21-16(24-14)18-9-19-21/h1-3,8-9,12-13,22-23H,4-7H2/p+1
InChIKeyXGWIDPSYTRZGHU-UHFFFAOYSA-O
XLogP0.76
TPSA75.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(R)-(3-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2149163
5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148857
1-[(R)-(3-fluorophenyl)-(6-hydroxy-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidin-1-ium-4-carboxamide
CID 7105065
5-[(S)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(3-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172866
5-[(S)-(3-fluorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172862
methyl 1-[(R)-(3-fluorophenyl)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)methyl]piperidine-4-carboxylate
CID 2149132
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-[(S)-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-(3-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2149303
5-[(S)-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172840
methyl 1-[(S)-(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-(4-methylphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 2148941
2-ethyl-5-[(S)-(3-fluorophenyl)-morpholin-4-ium-4-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7294065
5-[(S)-1,4-dioxa-8-azoniaspiro[4.5]decan-8-yl-(3-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105079

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(3-fluorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(R)-(3-fluorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 2149123) is 5-[(R)-(3-fluorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(R)-(3-fluorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(R)-(3-fluorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Oc1c(C(c2cccc(F)c2)[NH+]2CCC(O)CC2)sc2ncnn12.
What is the InChIKey of 5-[(R)-(3-fluorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is XGWIDPSYTRZGHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17FN4O2S/c17-11-3-1-2-10(8-11)13(20-6-4-12(22)5-7-20)14-15(23)21-16(24-14)18-9-19-21/h1-3,8-9,12-13,22-23H,4-7H2/p+1.
What are the key properties of 5-[(R)-(3-fluorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-(3-fluorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 349.41 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(3-fluorophenyl)-(4-hydroxypiperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 2149123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).