propyl 2-[3-(4-chlorophenyl)-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate

C18H16ClN5O6 — CID 13435546

IUPACpropyl 2-[3-(4-chlorophenyl)-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCCOC(=O)Cn1nc(-c2ccc(Cl)cc2)n(/N=C/c2ccc([N+](=O)[O-])o2)c1=O
InChIInChI=1S/C18H16ClN5O6/c1-2-9-29-16(25)11-22-18(26)23(17(21-22)12-3-5-13(19)6-4-12)20-10-14-7-8-15(30-14)24(27)28/h3-8,10H,2,9,11H2,1H3/b20-10+
InChIKeyNVDPWWDLXXPUON-KEBDBYFISA-N
MW433.81 g/mol
LogP2.70
Rot. Bonds8

About propyl 2-[3-(4-chlorophenyl)-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate

propyl 2-[3-(4-chlorophenyl)-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate (PubChem CID 13435546) has the molecular formula C18H16ClN5O6 and a molecular weight of 433.81 g/mol. Its IUPAC name is propyl 2-[3-(4-chlorophenyl)-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[3-(4-chlorophenyl)-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate
PubChem CID13435546
Molecular FormulaC18H16ClN5O6
Molecular Weight433.81 g/mol
Exact Mass433.08
IUPAC Namepropyl 2-[3-(4-chlorophenyl)-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate
SMILESCCCOC(=O)Cn1nc(-c2ccc(Cl)cc2)n(/N=C/c2ccc([N+](=O)[O-])o2)c1=O
InChIInChI=1S/C18H16ClN5O6/c1-2-9-29-16(25)11-22-18(26)23(17(21-22)12-3-5-13(19)6-4-12)20-10-14-7-8-15(30-14)24(27)28/h3-8,10H,2,9,11H2,1H3/b20-10+
InChIKeyNVDPWWDLXXPUON-KEBDBYFISA-N
XLogP2.70
TPSA134.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.81
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[3-(4-chlorophenyl)-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate?
The IUPAC name of propyl 2-[3-(4-chlorophenyl)-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate (CID 13435546) is propyl 2-[3-(4-chlorophenyl)-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for propyl 2-[3-(4-chlorophenyl)-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for propyl 2-[3-(4-chlorophenyl)-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate is CCCOC(=O)Cn1nc(-c2ccc(Cl)cc2)n(/N=C/c2ccc([N+](=O)[O-])o2)c1=O.
What is the InChIKey of propyl 2-[3-(4-chlorophenyl)-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate?
The InChIKey is NVDPWWDLXXPUON-KEBDBYFISA-N. The full InChI is InChI=1S/C18H16ClN5O6/c1-2-9-29-16(25)11-22-18(26)23(17(21-22)12-3-5-13(19)6-4-12)20-10-14-7-8-15(30-14)24(27)28/h3-8,10H,2,9,11H2,1H3/b20-10+.
What are the key properties of propyl 2-[3-(4-chlorophenyl)-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate?
propyl 2-[3-(4-chlorophenyl)-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate has a molecular weight of 433.81 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[3-(4-chlorophenyl)-4-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-oxo-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 13435546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).