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

C21H15ClFN5O5 — CID 19459630

IUPAC5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
SMILESO=C(Nc1ncn(Cc2cccc(F)c2)n1)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C21H15ClFN5O5/c22-17-6-4-15(28(30)31)9-19(17)32-11-16-5-7-18(33-16)20(29)25-21-24-12-27(26-21)10-13-2-1-3-14(23)8-13/h1-9,12H,10-11H2,(H,25,26,29)
InChIKeyZLMLIAGCOWWWHH-UHFFFAOYSA-N
MW471.83 g/mol
LogP4.45
Rot. Bonds8

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

5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (PubChem CID 19459630) has the molecular formula C21H15ClFN5O5 and a molecular weight of 471.83 g/mol. Its IUPAC name is 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
PubChem CID19459630
Molecular FormulaC21H15ClFN5O5
Molecular Weight471.83 g/mol
Exact Mass471.07
IUPAC Name5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
SMILESO=C(Nc1ncn(Cc2cccc(F)c2)n1)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C21H15ClFN5O5/c22-17-6-4-15(28(30)31)9-19(17)32-11-16-5-7-18(33-16)20(29)25-21-24-12-27(26-21)10-13-2-1-3-14(23)8-13/h1-9,12H,10-11H2,(H,25,26,29)
InChIKeyZLMLIAGCOWWWHH-UHFFFAOYSA-N
XLogP4.45
TPSA125.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.83
LogP ≤ 54.45
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'}

Analyze 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
CID 19459633
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19463569
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19463560
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446417
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-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
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
CID 19459583
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide
CID 19415811
5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19459720
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4-difluorophenoxy)methyl]furan-2-carboxamide
CID 19453287
5-[(2-chlorophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19458743

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?
The IUPAC name of 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (CID 19459630) is 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is O=C(Nc1ncn(Cc2cccc(F)c2)n1)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1.
What is the InChIKey of 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?
The InChIKey is ZLMLIAGCOWWWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O5/c22-17-6-4-15(28(30)31)9-19(17)32-11-16-5-7-18(33-16)20(29)25-21-24-12-27(26-21)10-13-2-1-3-14(23)8-13/h1-9,12H,10-11H2,(H,25,26,29).
What are the key properties of 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?
5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide has a molecular weight of 471.83 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 19459630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).