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

C28H21BrN6S — CID 155525402

IUPAC5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-bromophenyl)-4-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(Br)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C28H21BrN6S/c1-19-27(36-28(30-19)21-12-14-22(29)15-13-21)26-24(17-35(32-26)23-10-6-3-7-11-23)25-18-34(33-31-25)16-20-8-4-2-5-9-20/h2-15,17-18H,16H2,1H3
InChIKeyMPBGJKAEHZIFTE-UHFFFAOYSA-N
MW553.49 g/mol
LogP7.04
Rot. Bonds6

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

5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-bromophenyl)-4-methyl-1,3-thiazole (PubChem CID 155525402) has the molecular formula C28H21BrN6S and a molecular weight of 553.49 g/mol. Its IUPAC name is 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-bromophenyl)-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-bromophenyl)-4-methyl-1,3-thiazole
PubChem CID155525402
Molecular FormulaC28H21BrN6S
Molecular Weight553.49 g/mol
Exact Mass552.07
IUPAC Name5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-bromophenyl)-4-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(Br)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C28H21BrN6S/c1-19-27(36-28(30-19)21-12-14-22(29)15-13-21)26-24(17-35(32-26)23-10-6-3-7-11-23)25-18-34(33-31-25)16-20-8-4-2-5-9-20/h2-15,17-18H,16H2,1H3
InChIKeyMPBGJKAEHZIFTE-UHFFFAOYSA-N
XLogP7.04
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-bromophenyl)-4-methyl-1,3-thiazole?
The IUPAC name of 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-bromophenyl)-4-methyl-1,3-thiazole (CID 155525402) is 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-bromophenyl)-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-bromophenyl)-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-bromophenyl)-4-methyl-1,3-thiazole is Cc1nc(-c2ccc(Br)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-bromophenyl)-4-methyl-1,3-thiazole?
The InChIKey is MPBGJKAEHZIFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrN6S/c1-19-27(36-28(30-19)21-12-14-22(29)15-13-21)26-24(17-35(32-26)23-10-6-3-7-11-23)25-18-34(33-31-25)16-20-8-4-2-5-9-20/h2-15,17-18H,16H2,1H3.
What are the key properties of 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-bromophenyl)-4-methyl-1,3-thiazole?
5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-bromophenyl)-4-methyl-1,3-thiazole has a molecular weight of 553.49 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-bromophenyl)-4-methyl-1,3-thiazole is sourced from PubChem (CID 155525402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).