(2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C22H21BrFN3O2S — CID 41214700

IUPAC(2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrFN3O2S/c1-14(20(28)15-4-8-17(23)9-5-15)30-22-26-25-21(16-6-10-18(24)11-7-16)27(22)13-19-3-2-12-29-19/h4-11,14,19H,2-3,12-13H2,1H3/t14-,19+/m0/s1
InChIKeyIZARCPVDDKZCQF-IFXJQAMLSA-N
MW490.40 g/mol
LogP5.39
Rot. Bonds7

About (2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 41214700) has the molecular formula C22H21BrFN3O2S and a molecular weight of 490.40 g/mol. Its IUPAC name is (2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID41214700
Molecular FormulaC22H21BrFN3O2S
Molecular Weight490.40 g/mol
Exact Mass489.05
IUPAC Name(2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESC[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrFN3O2S/c1-14(20(28)15-4-8-17(23)9-5-15)30-22-26-25-21(16-6-10-18(24)11-7-16)27(22)13-19-3-2-12-29-19/h4-11,14,19H,2-3,12-13H2,1H3/t14-,19+/m0/s1
InChIKeyIZARCPVDDKZCQF-IFXJQAMLSA-N
XLogP5.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one with MolForge

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 42986725
(2R)-N-cyclopropyl-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7252263
1-(4-bromophenyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 17426202
(2R)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7252255
3-[(4-bromophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 41113443
(2R)-N-carbamoyl-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7758042
propan-2-yl 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55309856
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43046568
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46623063
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40986561
N-(2-cyanoethyl)-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 55546658

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 41214700) is (2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is IZARCPVDDKZCQF-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H21BrFN3O2S/c1-14(20(28)15-4-8-17(23)9-5-15)30-22-26-25-21(16-6-10-18(24)11-7-16)27(22)13-19-3-2-12-29-19/h4-11,14,19H,2-3,12-13H2,1H3/t14-,19+/m0/s1.
What are the key properties of (2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 490.40 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 41214700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).