5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide

C21H15Cl2N5O5 — CID 19463569

IUPAC5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
SMILESO=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C21H15Cl2N5O5/c22-14-3-1-2-13(8-14)10-27-12-24-21(26-27)25-20(29)19-7-5-16(33-19)11-32-18-6-4-15(28(30)31)9-17(18)23/h1-9,12H,10-11H2,(H,25,26,29)
InChIKeyWJEDIOLYKYEMMZ-UHFFFAOYSA-N
MW488.29 g/mol
LogP4.97
Rot. Bonds8

About 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide

5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (PubChem CID 19463569) has the molecular formula C21H15Cl2N5O5 and a molecular weight of 488.29 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
PubChem CID19463569
Molecular FormulaC21H15Cl2N5O5
Molecular Weight488.29 g/mol
Exact Mass487.05
IUPAC Name5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
SMILESO=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C21H15Cl2N5O5/c22-14-3-1-2-13(8-14)10-27-12-24-21(26-27)25-20(29)19-7-5-16(33-19)11-32-18-6-4-15(28(30)31)9-17(18)23/h1-9,12H,10-11H2,(H,25,26,29)
InChIKeyWJEDIOLYKYEMMZ-UHFFFAOYSA-N
XLogP4.97
TPSA125.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.29
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19463560
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19465497
N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
CID 19459633
5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19459630
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide
CID 19415811
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446417
N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19453022
5-[(2-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19458742
5-[(2-chlorophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19458743
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-nitrophenyl)furan-2-carboxamide
CID 19461760
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
CID 19415583
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19455100

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (CID 19463569) is 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is O=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?
The InChIKey is WJEDIOLYKYEMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O5/c22-14-3-1-2-13(8-14)10-27-12-24-21(26-27)25-20(29)19-7-5-16(33-19)11-32-18-6-4-15(28(30)31)9-17(18)23/h1-9,12H,10-11H2,(H,25,26,29).
What are the key properties of 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide has a molecular weight of 488.29 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 19463569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).