[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone

C20H20N4O3 — CID 155909009

IUPAC[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2ncn[nH]2)cc1)N1CCO[C@@H](CO)[C@@H]1c1ccccc1
InChIInChI=1S/C20H20N4O3/c25-12-17-18(14-4-2-1-3-5-14)24(10-11-27-17)20(26)16-8-6-15(7-9-16)19-21-13-22-23-19/h1-9,13,17-18,25H,10-12H2,(H,21,22,23)/t17-,18-/m0/s1
InChIKeyXVPMWIFFSFJPGY-ROUUACIJSA-N
MW364.41 g/mol
LogP2.05
Rot. Bonds4

About [(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone

[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone (PubChem CID 155909009) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is [(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
PubChem CID155909009
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2ncn[nH]2)cc1)N1CCO[C@@H](CO)[C@@H]1c1ccccc1
InChIInChI=1S/C20H20N4O3/c25-12-17-18(14-4-2-1-3-5-14)24(10-11-27-17)20(26)16-8-6-15(7-9-16)19-21-13-22-23-19/h1-9,13,17-18,25H,10-12H2,(H,21,22,23)/t17-,18-/m0/s1
InChIKeyXVPMWIFFSFJPGY-ROUUACIJSA-N
XLogP2.05
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 134711695
(1-benzylpyrazol-4-yl)-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]methanone
CID 134705844
[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 134704281
[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 134705585
6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 155913899
(2,6-dimethyl-3-pyridinyl)-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]methanone
CID 134712913
[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(5-propan-2-yl-1,3-oxazol-4-yl)methanone
CID 134698352
(2-amino-1,3-thiazol-4-yl)-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]methanone
CID 155507363
3-[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-1H-quinoxalin-2-one
CID 134695483
4-[3-phenyl-2-(pyridin-2-yloxymethyl)morpholine-4-carbonyl]benzonitrile
CID 171142054
[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-(2-morpholin-4-ylphenyl)methanone
CID 134713318
(2-fluoro-6-methylphenyl)-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]methanone
CID 155916065

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The IUPAC name of [(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone (CID 155909009) is [(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The canonical SMILES for [(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone is O=C(c1ccc(-c2ncn[nH]2)cc1)N1CCO[C@@H](CO)[C@@H]1c1ccccc1.
What is the InChIKey of [(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The InChIKey is XVPMWIFFSFJPGY-ROUUACIJSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-12-17-18(14-4-2-1-3-5-14)24(10-11-27-17)20(26)16-8-6-15(7-9-16)19-21-13-22-23-19/h1-9,13,17-18,25H,10-12H2,(H,21,22,23)/t17-,18-/m0/s1.
What are the key properties of [(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone has a molecular weight of 364.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone is sourced from PubChem (CID 155909009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).