[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone

C16H19FN4O2 — CID 27661523

IUPAC[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
SMILESCc1nc(C(=O)N2C[C@H](C)O[C@@H](C)C2)nn1-c1ccc(F)cc1
InChIInChI=1S/C16H19FN4O2/c1-10-8-20(9-11(2)23-10)16(22)15-18-12(3)21(19-15)14-6-4-13(17)5-7-14/h4-7,10-11H,8-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyJCUZLNQPONNFEI-QWRGUYRKSA-N
MW318.35 g/mol
LogP1.96
Rot. Bonds2

About [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone

[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone (PubChem CID 27661523) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
PubChem CID27661523
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
SMILESCc1nc(C(=O)N2C[C@H](C)O[C@@H](C)C2)nn1-c1ccc(F)cc1
InChIInChI=1S/C16H19FN4O2/c1-10-8-20(9-11(2)23-10)16(22)15-18-12(3)21(19-15)14-6-4-13(17)5-7-14/h4-7,10-11H,8-9H2,1-3H3/t10-,11-/m0/s1
InChIKeyJCUZLNQPONNFEI-QWRGUYRKSA-N
XLogP1.96
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-methyl-4-oxo-4,5-dihydro-1,2,4-triazolo[1,5-a]quinoxaline-2-carboxylate
CID 11543615
1-(2,6-Dimethylmorpholin-4-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4880950
2-ethoxy-1-(4-((1-(4-fluorophenyl)-1H-tetrazol-5-yl)methyl)piperazin-1-yl)ethanone
CID 30937011
3-ethyl-7-(3-fluorophenyl)-7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 42585047
7-(4-fluorophenyl)-3-propyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 42585058
Ethyl 5-ethyl-4-oxo-[1,2,4]triazolo[1,5-a]quinoxaline-2-carboxylate
CID 44405105
7-(3-fluorophenyl)-3-methyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 45106030
N,5-dimethyl-N-(oxolan-2-ylmethyl)-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 53541108
[1-(2-Chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-morpholin-4-ylmethanone
CID 53557605
(4-Ethylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 42692541
N-(cyanomethyl)-N,5-dimethyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692566
4-Methyl-1-[5-methyl-1-(2-methylphenyl)-1H-1,2,4-triazole-3-carbonyl]piperidine
CID 42692590

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
The IUPAC name of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone (CID 27661523) is [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone is Cc1nc(C(=O)N2C[C@H](C)O[C@@H](C)C2)nn1-c1ccc(F)cc1.
What is the InChIKey of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
The InChIKey is JCUZLNQPONNFEI-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-10-8-20(9-11(2)23-10)16(22)15-18-12(3)21(19-15)14-6-4-13(17)5-7-14/h4-7,10-11H,8-9H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone?
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone has a molecular weight of 318.35 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 27661523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).