1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone

C15H17N5O4 — CID 95383366

IUPAC1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)CCO1
InChIInChI=1S/C15H17N5O4/c1-11-8-18(6-7-24-11)14(21)9-19-10-16-15(17-19)12-2-4-13(5-3-12)20(22)23/h2-5,10-11H,6-9H2,1H3/t11-/m1/s1
InChIKeyWPAJMPLJBVYZEH-LLVKDONJSA-N
MW331.33 g/mol
LogP1.10
Rot. Bonds4

About 1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone

1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone (PubChem CID 95383366) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
PubChem CID95383366
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)CCO1
InChIInChI=1S/C15H17N5O4/c1-11-8-18(6-7-24-11)14(21)9-19-10-16-15(17-19)12-2-4-13(5-3-12)20(22)23/h2-5,10-11H,6-9H2,1H3/t11-/m1/s1
InChIKeyWPAJMPLJBVYZEH-LLVKDONJSA-N
XLogP1.10
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 42928816
2-(3-aminopyrazol-1-yl)-1-(2-methylmorpholin-4-yl)ethanone
CID 62101718
propan-2-yl 2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]acetate
CID 115601911
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 60617604
2-(2-methylmorpholin-4-yl)-N-(4-nitrophenyl)acetamide
CID 47135180
(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 106932982
2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55861475
3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol
CID 115919393
ethyl 1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 36694446
1-(2-methylmorpholin-4-yl)-2-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]ethanone
CID 72944865
2-methyl-4-(4-nitrophenyl)morpholine
CID 71113420
1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617431

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone (CID 95383366) is 1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone is C[C@@H]1CN(C(=O)Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)CCO1.
What is the InChIKey of 1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone?
The InChIKey is WPAJMPLJBVYZEH-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-11-8-18(6-7-24-11)14(21)9-19-10-16-15(17-19)12-2-4-13(5-3-12)20(22)23/h2-5,10-11H,6-9H2,1H3/t11-/m1/s1.
What are the key properties of 1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone?
1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone has a molecular weight of 331.33 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 95383366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).