2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(4-methyl-2-nitrophenyl)morpholine

C15H19N5O3 — CID 133390002

IUPAC2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(4-methyl-2-nitrophenyl)morpholine
SMILESCCc1nc(C2CN(c3ccc(C)cc3[N+](=O)[O-])CCO2)n[nH]1
InChIInChI=1S/C15H19N5O3/c1-3-14-16-15(18-17-14)13-9-19(6-7-23-13)11-5-4-10(2)8-12(11)20(21)22/h4-5,8,13H,3,6-7,9H2,1-2H3,(H,16,17,18)
InChIKeySPWPBEZYHQNKAE-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.16
Rot. Bonds4

About 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(4-methyl-2-nitrophenyl)morpholine

2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(4-methyl-2-nitrophenyl)morpholine (PubChem CID 133390002) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(4-methyl-2-nitrophenyl)morpholine.

Molecular Properties

Compound Name2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(4-methyl-2-nitrophenyl)morpholine
PubChem CID133390002
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(4-methyl-2-nitrophenyl)morpholine
SMILESCCc1nc(C2CN(c3ccc(C)cc3[N+](=O)[O-])CCO2)n[nH]1
InChIInChI=1S/C15H19N5O3/c1-3-14-16-15(18-17-14)13-9-19(6-7-23-13)11-5-4-10(2)8-12(11)20(21)22/h4-5,8,13H,3,6-7,9H2,1-2H3,(H,16,17,18)
InChIKeySPWPBEZYHQNKAE-UHFFFAOYSA-N
XLogP2.16
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine
CID 133374886
4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine
CID 133374917
1-[4-(4-methyl-2-nitrophenyl)morpholin-2-yl]ethanamine
CID 115315864
(2S)-4-(2-ethylsulfonylphenyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine
CID 124882973
N,N-diethyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133341263
1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 62067743
[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone
CID 129490669
[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-[(1R,2S)-2-(3-methylphenyl)cyclopropyl]methanone
CID 97059542
4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine
CID 127728912
N-methyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 115300885
(3R)-1-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 102985903
(1,3-dimethylpyrazol-4-yl)-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 96996940

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(4-methyl-2-nitrophenyl)morpholine?
The IUPAC name of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(4-methyl-2-nitrophenyl)morpholine (CID 133390002) is 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(4-methyl-2-nitrophenyl)morpholine.
What is the SMILES notation for 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(4-methyl-2-nitrophenyl)morpholine?
The canonical SMILES for 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(4-methyl-2-nitrophenyl)morpholine is CCc1nc(C2CN(c3ccc(C)cc3[N+](=O)[O-])CCO2)n[nH]1.
What is the InChIKey of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(4-methyl-2-nitrophenyl)morpholine?
The InChIKey is SPWPBEZYHQNKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-3-14-16-15(18-17-14)13-9-19(6-7-23-13)11-5-4-10(2)8-12(11)20(21)22/h4-5,8,13H,3,6-7,9H2,1-2H3,(H,16,17,18).
What are the key properties of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(4-methyl-2-nitrophenyl)morpholine?
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(4-methyl-2-nitrophenyl)morpholine has a molecular weight of 317.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(4-methyl-2-nitrophenyl)morpholine is sourced from PubChem (CID 133390002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).