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

C21H21FN5OS+ — CID 2149163

IUPAC5-[(R)-(3-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESOc1c(C(c2cccc(F)c2)[NH+]2CCN(c3ccccc3)CC2)sc2ncnn12
InChIInChI=1S/C21H20FN5OS/c22-16-6-4-5-15(13-16)18(19-20(28)27-21(29-19)23-14-24-27)26-11-9-25(10-12-26)17-7-2-1-3-8-17/h1-8,13-14,18,28H,9-12H2/p+1
InChIKeyFPTSIVNLXCZOGP-UHFFFAOYSA-O
MW410.50 g/mol
LogP2.13
Rot. Bonds4

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

5-[(R)-(3-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 2149163) has the molecular formula C21H21FN5OS+ and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-[(R)-(3-fluorophenyl)-(4-phenylpiperazin-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-phenylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID2149163
Molecular FormulaC21H21FN5OS+
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name5-[(R)-(3-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESOc1c(C(c2cccc(F)c2)[NH+]2CCN(c3ccccc3)CC2)sc2ncnn12
InChIInChI=1S/C21H20FN5OS/c22-16-6-4-5-15(13-16)18(19-20(28)27-21(29-19)23-14-24-27)26-11-9-25(10-12-26)17-7-2-1-3-8-17/h1-8,13-14,18,28H,9-12H2/p+1
InChIKeyFPTSIVNLXCZOGP-UHFFFAOYSA-O
XLogP2.13
TPSA58.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-[(S)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2148857
5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4620190
5-[(S)-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2046615
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
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
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)-(3-fluorophenyl)-[(3R)-3-methylpiperidin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7172862
5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4092559
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-phenylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 2144931
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

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(3-fluorophenyl)-(4-phenylpiperazin-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-phenylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 2149163) is 5-[(R)-(3-fluorophenyl)-(4-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Oc1c(C(c2cccc(F)c2)[NH+]2CCN(c3ccccc3)CC2)sc2ncnn12.
What is the InChIKey of 5-[(R)-(3-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is FPTSIVNLXCZOGP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20FN5OS/c22-16-6-4-5-15(13-16)18(19-20(28)27-21(29-19)23-14-24-27)26-11-9-25(10-12-26)17-7-2-1-3-8-17/h1-8,13-14,18,28H,9-12H2/p+1.
What are the key properties of 5-[(R)-(3-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(R)-(3-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 410.50 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(3-fluorophenyl)-(4-phenylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 2149163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).