4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine

C13H15ClN6O3 — CID 133374917

IUPAC4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine
SMILESCCc1nc(C2CN(c3ncc([N+](=O)[O-])cc3Cl)CCO2)n[nH]1
InChIInChI=1S/C13H15ClN6O3/c1-2-11-16-12(18-17-11)10-7-19(3-4-23-10)13-9(14)5-8(6-15-13)20(21)22/h5-6,10H,2-4,7H2,1H3,(H,16,17,18)
InChIKeyRRMBPIBMNOOZGB-UHFFFAOYSA-N
MW338.76 g/mol
LogP1.90
Rot. Bonds4

About 4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine

4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine (PubChem CID 133374917) has the molecular formula C13H15ClN6O3 and a molecular weight of 338.76 g/mol. Its IUPAC name is 4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine.

Molecular Properties

Compound Name4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine
PubChem CID133374917
Molecular FormulaC13H15ClN6O3
Molecular Weight338.76 g/mol
Exact Mass338.09
IUPAC Name4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine
SMILESCCc1nc(C2CN(c3ncc([N+](=O)[O-])cc3Cl)CCO2)n[nH]1
InChIInChI=1S/C13H15ClN6O3/c1-2-11-16-12(18-17-11)10-7-19(3-4-23-10)13-9(14)5-8(6-15-13)20(21)22/h5-6,10H,2-4,7H2,1H3,(H,16,17,18)
InChIKeyRRMBPIBMNOOZGB-UHFFFAOYSA-N
XLogP1.90
TPSA110.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 51.90
H-Bond Donors ≤ 51
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

2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(4-methyl-2-nitrophenyl)morpholine
CID 133390002
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(8-nitroisoquinolin-5-yl)morpholine
CID 133374886
6-(3-chloro-5-nitro-2-pyridinyl)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364422
2-(1-ethylpyrazol-4-yl)-4-(3-methyl-5-nitro-2-pyridinyl)morpholine
CID 122139237
3-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 133309442
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)morpholine
CID 133374883
4-(3-chloro-5-nitro-2-pyridinyl)-2-methylthiomorpholine
CID 56806367
3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine
CID 133310064
(4-chloro-1H-pyrrol-2-yl)-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 96996893
(4-chloro-1H-pyrrol-2-yl)-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 71928757
N-[1-(3-chloro-5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanesulfonamide
CID 133304647
4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine
CID 127728912

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine?
The IUPAC name of 4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine (CID 133374917) is 4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine.
What is the SMILES notation for 4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine?
The canonical SMILES for 4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine is CCc1nc(C2CN(c3ncc([N+](=O)[O-])cc3Cl)CCO2)n[nH]1.
What is the InChIKey of 4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine?
The InChIKey is RRMBPIBMNOOZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O3/c1-2-11-16-12(18-17-11)10-7-19(3-4-23-10)13-9(14)5-8(6-15-13)20(21)22/h5-6,10H,2-4,7H2,1H3,(H,16,17,18).
What are the key properties of 4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine?
4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine has a molecular weight of 338.76 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-nitro-2-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine is sourced from PubChem (CID 133374917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).