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

C28H20F2N6S — CID 155511654

IUPAC2-(4-fluorophenyl)-5-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(F)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C28H20F2N6S/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
InChIKeyPKDLSBOIJDUDAP-UHFFFAOYSA-N
MW510.57 g/mol
LogP6.56
Rot. Bonds6

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

2-(4-fluorophenyl)-5-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole (PubChem CID 155511654) has the molecular formula C28H20F2N6S and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole
PubChem CID155511654
Molecular FormulaC28H20F2N6S
Molecular Weight510.57 g/mol
Exact Mass510.14
IUPAC Name2-(4-fluorophenyl)-5-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(F)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C28H20F2N6S/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
InChIKeyPKDLSBOIJDUDAP-UHFFFAOYSA-N
XLogP6.56
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-(4-fluorophenyl)-5-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole (CID 155511654) is 2-(4-fluorophenyl)-5-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-(4-fluorophenyl)-5-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole is Cc1nc(-c2ccc(F)cc2)sc1-c1nn(-c2ccccc2)cc1-c1cn(Cc2ccc(F)cc2)nn1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole?
The InChIKey is PKDLSBOIJDUDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N6S/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 2-(4-fluorophenyl)-5-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole?
2-(4-fluorophenyl)-5-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole has a molecular weight of 510.57 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 155511654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).