4-[2-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-oxoethoxy]benzonitrile

C17H19N5O3 — CID 96996849

IUPAC4-[2-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-oxoethoxy]benzonitrile
SMILESCCc1nc([C@H]2CN(C(=O)COc3ccc(C#N)cc3)CCO2)n[nH]1
InChIInChI=1S/C17H19N5O3/c1-2-15-19-17(21-20-15)14-10-22(7-8-24-14)16(23)11-25-13-5-3-12(9-18)4-6-13/h3-6,14H,2,7-8,10-11H2,1H3,(H,19,20,21)/t14-/m1/s1
InChIKeyDYGWBIAMBRYQPO-CQSZACIVSA-N
MW341.37 g/mol
LogP1.22
Rot. Bonds5

About 4-[2-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-oxoethoxy]benzonitrile

4-[2-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-oxoethoxy]benzonitrile (PubChem CID 96996849) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-[2-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-oxoethoxy]benzonitrile
PubChem CID96996849
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name4-[2-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-oxoethoxy]benzonitrile
SMILESCCc1nc([C@H]2CN(C(=O)COc3ccc(C#N)cc3)CCO2)n[nH]1
InChIInChI=1S/C17H19N5O3/c1-2-15-19-17(21-20-15)14-10-22(7-8-24-14)16(23)11-25-13-5-3-12(9-18)4-6-13/h3-6,14H,2,7-8,10-11H2,1H3,(H,19,20,21)/t14-/m1/s1
InChIKeyDYGWBIAMBRYQPO-CQSZACIVSA-N
XLogP1.22
TPSA104.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-oxoethoxy]benzonitrile with MolForge

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Related Compounds

(2R)-4-[2-(4-cyanophenoxy)acetyl]morpholine-2-carboxylic acid
CID 129367315
1-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-[(1R,2S)-2-methylcyclohexyl]oxyethanone
CID 96996840
1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]cyclobutane-1-carbonitrile
CID 167963882
[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 124607635
2-cyclopent-2-en-1-yl-1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 71928809
(3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one
CID 96996811
1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-5-phenylpent-4-en-1-one
CID 71928774
2-[benzyl(methyl)amino]-1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 71872781
2-phenylmethoxy-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 96511848
2-phenylmethoxy-1-[2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 71872803
2-(benzotriazol-1-yl)-1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 167874526
[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-pyrazin-2-ylmethanone
CID 96996948

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-oxoethoxy]benzonitrile (CID 96996849) is 4-[2-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-oxoethoxy]benzonitrile is CCc1nc([C@H]2CN(C(=O)COc3ccc(C#N)cc3)CCO2)n[nH]1.
What is the InChIKey of 4-[2-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is DYGWBIAMBRYQPO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-2-15-19-17(21-20-15)14-10-22(7-8-24-14)16(23)11-25-13-5-3-12(9-18)4-6-13/h3-6,14H,2,7-8,10-11H2,1H3,(H,19,20,21)/t14-/m1/s1.
What are the key properties of 4-[2-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-oxoethoxy]benzonitrile?
4-[2-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 341.37 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 96996849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).