1-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one

C26H19ClF2N4O2S — CID 50743754

IUPAC1-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
SMILESCc1ccc(C2=C(O)C(=O)N(c3nc(SCc4c(F)cccc4Cl)n[nH]3)C2c2ccccc2F)cc1
InChIInChI=1S/C26H19ClF2N4O2S/c1-14-9-11-15(12-10-14)21-22(16-5-2-3-7-19(16)28)33(24(35)23(21)34)25-30-26(32-31-25)36-13-17-18(27)6-4-8-20(17)29/h2-12,22,34H,13H2,1H3,(H,30,31,32)
InChIKeyKIFKERJCOVICBW-UHFFFAOYSA-N
MW524.98 g/mol
LogP6.39
Rot. Bonds6

About 1-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one

1-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one (PubChem CID 50743754) has the molecular formula C26H19ClF2N4O2S and a molecular weight of 524.98 g/mol. Its IUPAC name is 1-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
PubChem CID50743754
Molecular FormulaC26H19ClF2N4O2S
Molecular Weight524.98 g/mol
Exact Mass524.09
IUPAC Name1-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
SMILESCc1ccc(C2=C(O)C(=O)N(c3nc(SCc4c(F)cccc4Cl)n[nH]3)C2c2ccccc2F)cc1
InChIInChI=1S/C26H19ClF2N4O2S/c1-14-9-11-15(12-10-14)21-22(16-5-2-3-7-19(16)28)33(24(35)23(21)34)25-30-26(32-31-25)36-13-17-18(27)6-4-8-20(17)29/h2-12,22,34H,13H2,1H3,(H,30,31,32)
InChIKeyKIFKERJCOVICBW-UHFFFAOYSA-N
XLogP6.39
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.98
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one (CID 50743754) is 1-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one is Cc1ccc(C2=C(O)C(=O)N(c3nc(SCc4c(F)cccc4Cl)n[nH]3)C2c2ccccc2F)cc1.
What is the InChIKey of 1-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one?
The InChIKey is KIFKERJCOVICBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF2N4O2S/c1-14-9-11-15(12-10-14)21-22(16-5-2-3-7-19(16)28)33(24(35)23(21)34)25-30-26(32-31-25)36-13-17-18(27)6-4-8-20(17)29/h2-12,22,34H,13H2,1H3,(H,30,31,32).
What are the key properties of 1-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one?
1-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 524.98 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 50743754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).