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

C22H21F2N5OS — CID 3645181

IUPAC5-[(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3cccc(F)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1
InChIInChI=1S/C22H21F2N5OS/c1-14-25-22-29(26-14)21(30)20(31-22)19(15-5-4-6-16(23)13-15)28-11-9-27(10-12-28)18-8-3-2-7-17(18)24/h2-8,13,19,30H,9-12H2,1H3
InChIKeySSRGMERJEAVAMZ-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.99
Rot. Bonds4

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

5-[(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 3645181) has the molecular formula C22H21F2N5OS and a molecular weight of 441.51 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

Compound Name5-[(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
PubChem CID3645181
Molecular FormulaC22H21F2N5OS
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name5-[(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
SMILESCc1nc2sc(C(c3cccc(F)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1
InChIInChI=1S/C22H21F2N5OS/c1-14-25-22-29(26-14)21(30)20(31-22)19(15-5-4-6-16(23)13-15)28-11-9-27(10-12-28)18-8-3-2-7-17(18)24/h2-8,13,19,30H,9-12H2,1H3
InChIKeySSRGMERJEAVAMZ-UHFFFAOYSA-N
XLogP3.99
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(S)-(3,4-difluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30483664
5-[(3,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807782
5-[(R)-(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 7105082
5-[[4-(2-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4608964
2-ethyl-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677696
5-[(R)-(4-benzhydrylpiperazin-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30675291
5-[3,4-dihydro-1H-isoquinolin-2-yl-(3-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 5086602
5-[[4-(4-fluorophenyl)piperazin-1-yl]-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 4065895
2-ethyl-5-[(S)-(3-fluorophenyl)-(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677204
5-[(3,4-difluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807642
5-[(R)-(3-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30881024
2-ethyl-5-[(R)-(3-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 30677758

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The IUPAC name of 5-[(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 3645181) is 5-[(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.
What is the SMILES notation for 5-[(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The canonical SMILES for 5-[(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3cccc(F)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1.
What is the InChIKey of 5-[(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
The InChIKey is SSRGMERJEAVAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5OS/c1-14-25-22-29(26-14)21(30)20(31-22)19(15-5-4-6-16(23)13-15)28-11-9-27(10-12-28)18-8-3-2-7-17(18)24/h2-8,13,19,30H,9-12H2,1H3.
What are the key properties of 5-[(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?
5-[(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 441.51 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 3645181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).