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

C29H23BrN6S — CID 155528910

IUPAC5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-2-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2nc(C)c(-c3nn(-c4ccccc4)cc3-c3cn(Cc4ccc(Br)cc4)nn3)s2)cc1
InChIInChI=1S/C29H23BrN6S/c1-19-8-12-22(13-9-19)29-31-20(2)28(37-29)27-25(17-36(33-27)24-6-4-3-5-7-24)26-18-35(34-32-26)16-21-10-14-23(30)15-11-21/h3-15,17-18H,16H2,1-2H3
InChIKeyLJAUNLYEYBLJHR-UHFFFAOYSA-N
MW567.52 g/mol
LogP7.35
Rot. Bonds6

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

5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-2-(4-methylphenyl)-1,3-thiazole (PubChem CID 155528910) has the molecular formula C29H23BrN6S and a molecular weight of 567.52 g/mol. Its IUPAC name is 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-2-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-2-(4-methylphenyl)-1,3-thiazole
PubChem CID155528910
Molecular FormulaC29H23BrN6S
Molecular Weight567.52 g/mol
Exact Mass566.09
IUPAC Name5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-2-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2nc(C)c(-c3nn(-c4ccccc4)cc3-c3cn(Cc4ccc(Br)cc4)nn3)s2)cc1
InChIInChI=1S/C29H23BrN6S/c1-19-8-12-22(13-9-19)29-31-20(2)28(37-29)27-25(17-36(33-27)24-6-4-3-5-7-24)26-18-35(34-32-26)16-21-10-14-23(30)15-11-21/h3-15,17-18H,16H2,1-2H3
InChIKeyLJAUNLYEYBLJHR-UHFFFAOYSA-N
XLogP7.35
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 57.35
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]-4-methyl-2-(4-methylphenyl)-1,3-thiazole?
The IUPAC name of 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-2-(4-methylphenyl)-1,3-thiazole (CID 155528910) is 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-2-(4-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-2-(4-methylphenyl)-1,3-thiazole?
The canonical SMILES for 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-2-(4-methylphenyl)-1,3-thiazole is Cc1ccc(-c2nc(C)c(-c3nn(-c4ccccc4)cc3-c3cn(Cc4ccc(Br)cc4)nn3)s2)cc1.
What is the InChIKey of 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-2-(4-methylphenyl)-1,3-thiazole?
The InChIKey is LJAUNLYEYBLJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN6S/c1-19-8-12-22(13-9-19)29-31-20(2)28(37-29)27-25(17-36(33-27)24-6-4-3-5-7-24)26-18-35(34-32-26)16-21-10-14-23(30)15-11-21/h3-15,17-18H,16H2,1-2H3.
What are the key properties of 5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-2-(4-methylphenyl)-1,3-thiazole?
5-[4-[1-[(4-bromophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-2-(4-methylphenyl)-1,3-thiazole has a molecular weight of 567.52 g/mol, XLogP of 7.35, 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]-4-methyl-2-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 155528910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).