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

C29H23FN6S — CID 155556334

IUPAC2-(4-fluorophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole
SMILESCc1ccc(Cn2cc(-c3cn(-c4ccccc4)nc3-c3sc(-c4ccc(F)cc4)nc3C)nn2)cc1
InChIInChI=1S/C29H23FN6S/c1-19-8-10-21(11-9-19)16-35-18-26(32-34-35)25-17-36(24-6-4-3-5-7-24)33-27(25)28-20(2)31-29(37-28)22-12-14-23(30)15-13-22/h3-15,17-18H,16H2,1-2H3
InChIKeyRUVQUMYTXKSXHS-UHFFFAOYSA-N
MW506.61 g/mol
LogP6.73
Rot. Bonds6

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

2-(4-fluorophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole (PubChem CID 155556334) has the molecular formula C29H23FN6S and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole
PubChem CID155556334
Molecular FormulaC29H23FN6S
Molecular Weight506.61 g/mol
Exact Mass506.17
IUPAC Name2-(4-fluorophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole
SMILESCc1ccc(Cn2cc(-c3cn(-c4ccccc4)nc3-c3sc(-c4ccc(F)cc4)nc3C)nn2)cc1
InChIInChI=1S/C29H23FN6S/c1-19-8-10-21(11-9-19)16-35-18-26(32-34-35)25-17-36(24-6-4-3-5-7-24)33-27(25)28-20(2)31-29(37-28)22-12-14-23(30)15-13-22/h3-15,17-18H,16H2,1-2H3
InChIKeyRUVQUMYTXKSXHS-UHFFFAOYSA-N
XLogP6.73
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole?
The IUPAC name of 2-(4-fluorophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole (CID 155556334) is 2-(4-fluorophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole?
The canonical SMILES for 2-(4-fluorophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole is Cc1ccc(Cn2cc(-c3cn(-c4ccccc4)nc3-c3sc(-c4ccc(F)cc4)nc3C)nn2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole?
The InChIKey is RUVQUMYTXKSXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6S/c1-19-8-10-21(11-9-19)16-35-18-26(32-34-35)25-17-36(24-6-4-3-5-7-24)33-27(25)28-20(2)31-29(37-28)22-12-14-23(30)15-13-22/h3-15,17-18H,16H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole?
2-(4-fluorophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole has a molecular weight of 506.61 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-methyl-5-[4-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1-phenylpyrazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 155556334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).