5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole

C28H20BrFN6S — CID 155563539

IUPAC5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(F)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C28H20BrFN6S/c1-18-27(37-28(31-18)20-9-13-22(30)14-10-20)26-24(16-36(33-26)23-5-3-2-4-6-23)25-17-35(34-32-25)15-19-7-11-21(29)12-8-19/h2-14,16-17H,15H2,1H3
InChIKeyKHDXWVSPRDEJQT-UHFFFAOYSA-N
MW571.48 g/mol
LogP7.18
Rot. Bonds6

About 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole

5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole (PubChem CID 155563539) has the molecular formula C28H20BrFN6S and a molecular weight of 571.48 g/mol. Its IUPAC name is 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole
PubChem CID155563539
Molecular FormulaC28H20BrFN6S
Molecular Weight571.48 g/mol
Exact Mass570.06
IUPAC Name5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(F)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C28H20BrFN6S/c1-18-27(37-28(31-18)20-9-13-22(30)14-10-20)26-24(16-36(33-26)23-5-3-2-4-6-23)25-17-35(34-32-25)15-19-7-11-21(29)12-8-19/h2-14,16-17H,15H2,1H3
InChIKeyKHDXWVSPRDEJQT-UHFFFAOYSA-N
XLogP7.18
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.48
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole?
The IUPAC name of 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole (CID 155563539) is 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole is Cc1nc(-c2ccc(F)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(Br)cc2)nn1.
What is the InChIKey of 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole?
The InChIKey is KHDXWVSPRDEJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrFN6S/c1-18-27(37-28(31-18)20-9-13-22(30)14-10-20)26-24(16-36(33-26)23-5-3-2-4-6-23)25-17-35(34-32-25)15-19-7-11-21(29)12-8-19/h2-14,16-17H,15H2,1H3.
What are the key properties of 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole?
5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole has a molecular weight of 571.48 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole is sourced from PubChem (CID 155563539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).