5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C22H22FN5OS — CID 4065895

IUPAC5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccccc3)N3CCN(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
InChIKeyUBTBTGDZIGJSJE-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.86
Rot. Bonds4

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

5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 4065895) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is 5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID4065895
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC Name5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3ccccc3)N3CCN(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
InChIKeyUBTBTGDZIGJSJE-UHFFFAOYSA-N
XLogP3.86
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7080988
5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675291
2-methyl-5-[(S)-(4-phenylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30880520
5-[(4-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 5082835
5-[(R)-(4-fluorophenyl)-(4-hydroxypiperidin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105106
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
2-methyl-5-[(R)-morpholin-4-yl(phenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7099251
5-[azepan-1-yl(phenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 91632958

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 4065895) is 5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3ccccc3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1.
What is the InChIKey of 5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is UBTBTGDZIGJSJE-UHFFFAOYSA-N. 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.
What are the key properties of 5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 423.52 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 4065895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).