3-(4-bromophenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole

C21H20BrN5S — CID 3244544

IUPAC3-(4-bromophenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESBrc1ccc(-c2nnc3sc(CN4CCN(c5ccccc5)CC4)cn23)cc1
InChIInChI=1S/C21H20BrN5S/c22-17-8-6-16(7-9-17)20-23-24-21-27(20)15-19(28-21)14-25-10-12-26(13-11-25)18-4-2-1-3-5-18/h1-9,15H,10-14H2
InChIKeySKGGEOOIMOJPAA-UHFFFAOYSA-N
MW454.40 g/mol
LogP4.54
Rot. Bonds4

About 3-(4-bromophenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole

3-(4-bromophenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 3244544) has the molecular formula C21H20BrN5S and a molecular weight of 454.40 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID3244544
Molecular FormulaC21H20BrN5S
Molecular Weight454.40 g/mol
Exact Mass453.06
IUPAC Name3-(4-bromophenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESBrc1ccc(-c2nnc3sc(CN4CCN(c5ccccc5)CC4)cn23)cc1
InChIInChI=1S/C21H20BrN5S/c22-17-8-6-16(7-9-17)20-23-24-21-27(20)15-19(28-21)14-25-10-12-26(13-11-25)18-4-2-1-3-5-18/h1-9,15H,10-14H2
InChIKeySKGGEOOIMOJPAA-UHFFFAOYSA-N
XLogP4.54
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 3-(4-bromophenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 3244544) is 3-(4-bromophenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 3-(4-bromophenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 3-(4-bromophenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole is Brc1ccc(-c2nnc3sc(CN4CCN(c5ccccc5)CC4)cn23)cc1.
What is the InChIKey of 3-(4-bromophenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is SKGGEOOIMOJPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5S/c22-17-8-6-16(7-9-17)20-23-24-21-27(20)15-19(28-21)14-25-10-12-26(13-11-25)18-4-2-1-3-5-18/h1-9,15H,10-14H2.
What are the key properties of 3-(4-bromophenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole?
3-(4-bromophenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 454.40 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-[(4-phenylpiperazin-1-yl)methyl]-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 3244544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).