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

C22H23FN5OS+ — CID 2046615

IUPAC5-[(S)-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc([C@H](c3ccccc3)[NH+]3CCN(c4ccc(F)cc4)CC3)c(O)n2n1
InChIInChI=1S/C22H22FN5OS/c1-15-24-22-28(25-15)21(29)20(30-22)19(16-5-3-2-4-6-16)27-13-11-26(12-14-27)18-9-7-17(23)8-10-18/h2-10,19,29H,11-14H2,1H3/p+1/t19-/m0/s1
InChIKeyUBTBTGDZIGJSJE-IBGZPJMESA-O
MW424.53 g/mol
LogP2.44
Rot. Bonds4

About 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

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 (PubChem CID 2046615) has the molecular formula C22H23FN5OS+ and a molecular weight of 424.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(S)-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID2046615
Molecular FormulaC22H23FN5OS+
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name5-[(S)-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc([C@H](c3ccccc3)[NH+]3CCN(c4ccc(F)cc4)CC3)c(O)n2n1
InChIInChI=1S/C22H22FN5OS/c1-15-24-22-28(25-15)21(29)20(30-22)19(16-5-3-2-4-6-16)27-13-11-26(12-14-27)18-9-7-17(23)8-10-18/h2-10,19,29H,11-14H2,1H3/p+1/t19-/m0/s1
InChIKeyUBTBTGDZIGJSJE-IBGZPJMESA-O
XLogP2.44
TPSA58.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-[(R)-phenyl(piperidin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104709
5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4065895
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-[(R)-(4-ethylpiperazine-1,4-diium-1-yl)-(4-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105147
5-[(R)-(4-benzylpiperazine-1,4-diium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104769
5-[[4-(4-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807792
5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30483718
2-methyl-5-[(S)-(4-methylphenyl)-(4-methylpiperazine-1,4-diium-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104813
2-methyl-5-[(S)-phenyl(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104775
5-[(R)-(4-ethylpiperazine-1,4-diium-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7104819
5-[(S)-(4-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880788
5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880626

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2sc([C@H](c3ccccc3)[NH+]3CCN(c4ccc(F)cc4)CC3)c(O)n2n1.
What is the InChIKey of 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?
The InChIKey is UBTBTGDZIGJSJE-IBGZPJMESA-O. The full InChI is InChI=1S/C22H22FN5OS/c1-15-24-22-28(25-15)21(29)20(30-22)19(16-5-3-2-4-6-16)27-13-11-26(12-14-27)18-9-7-17(23)8-10-18/h2-10,19,29H,11-14H2,1H3/p+1/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 424.53 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2046615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).