[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate

C21H20ClN5O5 — CID 55855976

IUPAC[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(OC(Cn1cncn1)c1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H20ClN5O5/c22-16-3-1-15(2-4-16)20(12-26-14-23-13-24-26)32-21(28)18-11-17(27(29)30)5-6-19(18)25-7-9-31-10-8-25/h1-6,11,13-14,20H,7-10,12H2
InChIKeyMPPNGIUDAFIYLJ-UHFFFAOYSA-N
MW457.87 g/mol
LogP3.27
Rot. Bonds7

About [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate

[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 55855976) has the molecular formula C21H20ClN5O5 and a molecular weight of 457.87 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID55855976
Molecular FormulaC21H20ClN5O5
Molecular Weight457.87 g/mol
Exact Mass457.12
IUPAC Name[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(OC(Cn1cncn1)c1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H20ClN5O5/c22-16-3-1-15(2-4-16)20(12-26-14-23-13-24-26)32-21(28)18-11-17(27(29)30)5-6-19(18)25-7-9-31-10-8-25/h1-6,11,13-14,20H,7-10,12H2
InChIKeyMPPNGIUDAFIYLJ-UHFFFAOYSA-N
XLogP3.27
TPSA112.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2,3-dihydrofuran-4-carboxylate
CID 71988177
[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 5-bromo-2-fluorobenzoate
CID 78903841
(2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075401
3-pyridin-3-ylpropyl 2-morpholin-4-yl-5-nitrobenzoate
CID 55331489
(4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 16959286
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542152
[2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542140
naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075436
N-[2-[(4-chlorobenzoyl)amino]phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55750229
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181213
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 59793554

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 55855976) is [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate is O=C(OC(Cn1cncn1)c1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is MPPNGIUDAFIYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O5/c22-16-3-1-15(2-4-16)20(12-26-14-23-13-24-26)32-21(28)18-11-17(27(29)30)5-6-19(18)25-7-9-31-10-8-25/h1-6,11,13-14,20H,7-10,12H2.
What are the key properties of [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 457.87 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 55855976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).