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

C19H15F2N3OS — CID 2084300

IUPAC2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone
SMILESO=C(CSc1nnc(C2CC2)n1-c1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H15F2N3OS/c20-15-9-8-13(10-16(15)21)17(25)11-26-19-23-22-18(12-6-7-12)24(19)14-4-2-1-3-5-14/h1-5,8-10,12H,6-7,11H2
InChIKeyIUKPXGPSZCVKMG-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.40
Rot. Bonds6

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

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone (PubChem CID 2084300) has the molecular formula C19H15F2N3OS and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone
PubChem CID2084300
Molecular FormulaC19H15F2N3OS
Molecular Weight371.41 g/mol
Exact Mass371.09
IUPAC Name2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone
SMILESO=C(CSc1nnc(C2CC2)n1-c1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H15F2N3OS/c20-15-9-8-13(10-16(15)21)17(25)11-26-19-23-22-18(12-6-7-12)24(19)14-4-2-1-3-5-14/h1-5,8-10,12H,6-7,11H2
InChIKeyIUKPXGPSZCVKMG-UHFFFAOYSA-N
XLogP4.40
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone with MolForge

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Related Compounds

2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 40585550
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 40585542
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 27208163
1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2637094
2-[[4-(3-bromo-4-fluorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104779884
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 8522943
N-(cyclopropylmethyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 31167035
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2086175
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 45010658
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60607638
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone?
The IUPAC name of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone (CID 2084300) is 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone is O=C(CSc1nnc(C2CC2)n1-c1ccccc1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone?
The InChIKey is IUKPXGPSZCVKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3OS/c20-15-9-8-13(10-16(15)21)17(25)11-26-19-23-22-18(12-6-7-12)24(19)14-4-2-1-3-5-14/h1-5,8-10,12H,6-7,11H2.
What are the key properties of 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone?
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone has a molecular weight of 371.41 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 2084300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).