(2S)-1-(4-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C19H18FN3O2S — CID 7398940

IUPAC(2S)-1-(4-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCCOc1ccc(C(=O)[C@H](C)Sc2n[nH]c(-c3ccccc3F)n2)cc1
InChIInChI=1S/C19H18FN3O2S/c1-3-25-14-10-8-13(9-11-14)17(24)12(2)26-19-21-18(22-23-19)15-6-4-5-7-16(15)20/h4-12H,3H2,1-2H3,(H,21,22,23)/t12-/m0/s1
InChIKeyUTAGGSXVYXBCQY-LBPRGKRZSA-N
MW371.44 g/mol
LogP4.37
Rot. Bonds7

About (2S)-1-(4-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2S)-1-(4-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 7398940) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is (2S)-1-(4-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID7398940
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name(2S)-1-(4-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCCOc1ccc(C(=O)[C@H](C)Sc2n[nH]c(-c3ccccc3F)n2)cc1
InChIInChI=1S/C19H18FN3O2S/c1-3-25-14-10-8-13(9-11-14)17(24)12(2)26-19-21-18(22-23-19)15-6-4-5-7-16(15)20/h4-12H,3H2,1-2H3,(H,21,22,23)/t12-/m0/s1
InChIKeyUTAGGSXVYXBCQY-LBPRGKRZSA-N
XLogP4.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 7770465
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51235708
N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235703
(2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954127
(2S)-N-(2,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954152
(2R)-1-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7896635
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 27409116
6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42885228
5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole
CID 84603154
(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556461
N-(2-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398808
(2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954251

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 7398940) is (2S)-1-(4-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CCOc1ccc(C(=O)[C@H](C)Sc2n[nH]c(-c3ccccc3F)n2)cc1.
What is the InChIKey of (2S)-1-(4-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is UTAGGSXVYXBCQY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-3-25-14-10-8-13(9-11-14)17(24)12(2)26-19-21-18(22-23-19)15-6-4-5-7-16(15)20/h4-12H,3H2,1-2H3,(H,21,22,23)/t12-/m0/s1.
What are the key properties of (2S)-1-(4-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2S)-1-(4-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 371.44 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7398940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).