[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone

C15H17FN4O2S — CID 99979051

IUPAC[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cn(C[C@H](O)c2ccccc2F)nn1)N1CCSCC1
InChIInChI=1S/C15H17FN4O2S/c16-12-4-2-1-3-11(12)14(21)10-20-9-13(17-18-20)15(22)19-5-7-23-8-6-19/h1-4,9,14,21H,5-8,10H2/t14-/m0/s1
InChIKeyCATZWZIIJQMKOZ-AWEZNQCLSA-N
MW336.39 g/mol
LogP1.34
Rot. Bonds4

About [1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone

[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone (PubChem CID 99979051) has the molecular formula C15H17FN4O2S and a molecular weight of 336.39 g/mol. Its IUPAC name is [1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
PubChem CID99979051
Molecular FormulaC15H17FN4O2S
Molecular Weight336.39 g/mol
Exact Mass336.11
IUPAC Name[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cn(C[C@H](O)c2ccccc2F)nn1)N1CCSCC1
InChIInChI=1S/C15H17FN4O2S/c16-12-4-2-1-3-11(12)14(21)10-20-9-13(17-18-20)15(22)19-5-7-23-8-6-19/h1-4,9,14,21H,5-8,10H2/t14-/m0/s1
InChIKeyCATZWZIIJQMKOZ-AWEZNQCLSA-N
XLogP1.34
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-aminoethyl)-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
CID 70731965
1-(diphenylmethyl)-N-(2-hydroxy-2-phenylethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 45187221
ethyl 4-[1-(2-hydroxy-2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine-1-carboxylate
CID 71791907
1-(2-hydroxy-2-phenylethyl)-N-(2-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide
CID 71791911
1-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-[3-(trifluoromethyl)phenyl]-4-piperidinol
CID 25375433
[1-(2-phenylethyl)triazol-4-yl]-[(3S)-3-phenylmethoxypiperidin-1-yl]methanone
CID 25491632
1-(2-hydroxy-2-phenylethyl)-N-(1-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
CID 71791906
1-(2-hydroxy-2-phenylethyl)-N-(3-(trifluoromethyl)benzyl)-1H-1,2,3-triazole-4-carboxamide
CID 71791920
ethyl 4-(1-(2-(2-fluorophenyl)-2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamido)piperidine-1-carboxylate
CID 86263698
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]methanone
CID 99979037
N-{[p-(2-oxo-1-pyrrolidinyl)phenyl]methyl}-1-[(R)-2-(o-fluorophenyl)-2-hydroxyethyl]-1H-1,2,3-triazole-4-carboxamide
CID 99979092
N-[2-(1-cyclohexen-1-yl)ethyl]-1-[(R)-2-(o-fluorophenyl)-2-hydroxyethyl]-1H-1,2,3-triazole-4-carboxamide
CID 99979106

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone (CID 99979051) is [1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone is O=C(c1cn(C[C@H](O)c2ccccc2F)nn1)N1CCSCC1.
What is the InChIKey of [1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is CATZWZIIJQMKOZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17FN4O2S/c16-12-4-2-1-3-11(12)14(21)10-20-9-13(17-18-20)15(22)19-5-7-23-8-6-19/h1-4,9,14,21H,5-8,10H2/t14-/m0/s1.
What are the key properties of [1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone?
[1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 336.39 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 99979051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).