1-(2,5-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C19H15F2N3OS — CID 7168775

IUPAC1-(2,5-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)c2cc(F)ccc2F)nnc1-c1ccccc1
InChIInChI=1S/C19H15F2N3OS/c1-2-10-24-18(13-6-4-3-5-7-13)22-23-19(24)26-12-17(25)15-11-14(20)8-9-16(15)21/h2-9,11H,1,10,12H2
InChIKeyUSYDIFFHTGLKDI-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.38
Rot. Bonds7

About 1-(2,5-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2,5-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 7168775) has the molecular formula C19H15F2N3OS and a molecular weight of 371.41 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID7168775
Molecular FormulaC19H15F2N3OS
Molecular Weight371.41 g/mol
Exact Mass371.09
IUPAC Name1-(2,5-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)c2cc(F)ccc2F)nnc1-c1ccccc1
InChIInChI=1S/C19H15F2N3OS/c1-2-10-24-18(13-6-4-3-5-7-13)22-23-19(24)26-12-17(25)15-11-14(20)8-9-16(15)21/h2-9,11H,1,10,12H2
InChIKeyUSYDIFFHTGLKDI-UHFFFAOYSA-N
XLogP4.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone
CID 7869616
1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2648878
1-(3-fluorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8676343
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 5136879
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7168713
2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2043088
1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1047758
N-benzyl-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2575279
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310
3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3892653
1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2227027
N-[(2-fluorophenyl)methyl]-N-methyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8846778

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 7168775) is 1-(2,5-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C=CCn1c(SCC(=O)c2cc(F)ccc2F)nnc1-c1ccccc1.
What is the InChIKey of 1-(2,5-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is USYDIFFHTGLKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3OS/c1-2-10-24-18(13-6-4-3-5-7-13)22-23-19(24)26-12-17(25)15-11-14(20)8-9-16(15)21/h2-9,11H,1,10,12H2.
What are the key properties of 1-(2,5-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,5-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 371.41 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7168775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).