2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

C23H19FN4OS — CID 3830211

IUPAC2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESO=C(CSc1nnc(CNc2ccccc2)n1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H19FN4OS/c24-18-13-11-17(12-14-18)21(29)16-30-23-27-26-22(15-25-19-7-3-1-4-8-19)28(23)20-9-5-2-6-10-20/h1-14,25H,15-16H2
InChIKeyCQAKCWQPDYKLRG-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.99
Rot. Bonds8

About 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (PubChem CID 3830211) has the molecular formula C23H19FN4OS and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
PubChem CID3830211
Molecular FormulaC23H19FN4OS
Molecular Weight418.50 g/mol
Exact Mass418.13
IUPAC Name2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESO=C(CSc1nnc(CNc2ccccc2)n1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H19FN4OS/c24-18-13-11-17(12-14-18)21(29)16-30-23-27-26-22(15-25-19-7-3-1-4-8-19)28(23)20-9-5-2-6-10-20/h1-14,25H,15-16H2
InChIKeyCQAKCWQPDYKLRG-UHFFFAOYSA-N
XLogP4.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (CID 3830211) is 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is O=C(CSc1nnc(CNc2ccccc2)n1-c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The InChIKey is CQAKCWQPDYKLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4OS/c24-18-13-11-17(12-14-18)21(29)16-30-23-27-26-22(15-25-19-7-3-1-4-8-19)28(23)20-9-5-2-6-10-20/h1-14,25H,15-16H2.
What are the key properties of 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 418.50 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 3830211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).