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

C28H21FN6S — CID 155532006

IUPAC5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(F)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C28H21FN6S/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
InChIKeyVYLWJTGRUOQOSA-UHFFFAOYSA-N
MW492.58 g/mol
LogP6.42
Rot. Bonds6

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

5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole (PubChem CID 155532006) has the molecular formula C28H21FN6S and a molecular weight of 492.58 g/mol. Its IUPAC name is 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole
PubChem CID155532006
Molecular FormulaC28H21FN6S
Molecular Weight492.58 g/mol
Exact Mass492.15
IUPAC Name5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(F)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C28H21FN6S/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
InChIKeyVYLWJTGRUOQOSA-UHFFFAOYSA-N
XLogP6.42
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 56.42
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-fluorophenyl)-4-methyl-1,3-thiazole?
The IUPAC name of 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole (CID 155532006) is 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole is Cc1nc(-c2ccc(F)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-fluorophenyl)-4-methyl-1,3-thiazole?
The InChIKey is VYLWJTGRUOQOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN6S/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-fluorophenyl)-4-methyl-1,3-thiazole?
5-[4-(1-benzyltriazol-4-yl)-1-phenylpyrazol-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole has a molecular weight of 492.58 g/mol, XLogP of 6.42, 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-fluorophenyl)-4-methyl-1,3-thiazole is sourced from PubChem (CID 155532006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).