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

C28H23FN6S — CID 139085418

IUPAC2-[(3S)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
SMILESCc1ccc(-n2nnc(C3=NN(c4nc(-c5ccccc5)cs4)[C@H](c4ccc(F)cc4)C3)c2C)cc1
InChIInChI=1S/C28H23FN6S/c1-18-8-14-23(15-9-18)34-19(2)27(31-33-34)24-16-26(21-10-12-22(29)13-11-21)35(32-24)28-30-25(17-36-28)20-6-4-3-5-7-20/h3-15,17,26H,16H2,1-2H3/t26-/m0/s1
InChIKeyMVUAEARZXQYKEY-SANMLTNESA-N
MW494.60 g/mol
LogP6.50
Rot. Bonds5

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

2-[(3S)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole (PubChem CID 139085418) has the molecular formula C28H23FN6S and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-[(3S)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(3S)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
PubChem CID139085418
Molecular FormulaC28H23FN6S
Molecular Weight494.60 g/mol
Exact Mass494.17
IUPAC Name2-[(3S)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
SMILESCc1ccc(-n2nnc(C3=NN(c4nc(-c5ccccc5)cs4)[C@H](c4ccc(F)cc4)C3)c2C)cc1
InChIInChI=1S/C28H23FN6S/c1-18-8-14-23(15-9-18)34-19(2)27(31-33-34)24-16-26(21-10-12-22(29)13-11-21)35(32-24)28-30-25(17-36-28)20-6-4-3-5-7-20/h3-15,17,26H,16H2,1-2H3/t26-/m0/s1
InChIKeyMVUAEARZXQYKEY-SANMLTNESA-N
XLogP6.50
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
The IUPAC name of 2-[(3S)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole (CID 139085418) is 2-[(3S)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[(3S)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-[(3S)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole is Cc1ccc(-n2nnc(C3=NN(c4nc(-c5ccccc5)cs4)[C@H](c4ccc(F)cc4)C3)c2C)cc1.
What is the InChIKey of 2-[(3S)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
The InChIKey is MVUAEARZXQYKEY-SANMLTNESA-N. The full InChI is InChI=1S/C28H23FN6S/c1-18-8-14-23(15-9-18)34-19(2)27(31-33-34)24-16-26(21-10-12-22(29)13-11-21)35(32-24)28-30-25(17-36-28)20-6-4-3-5-7-20/h3-15,17,26H,16H2,1-2H3/t26-/m0/s1.
What are the key properties of 2-[(3S)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
2-[(3S)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole has a molecular weight of 494.60 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(4-fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole is sourced from PubChem (CID 139085418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).