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

C21H16ClN5O5 — CID 19465497

IUPACN-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C21H16ClN5O5/c22-15-3-1-2-14(10-15)11-26-13-23-21(25-26)24-20(28)19-9-8-18(32-19)12-31-17-6-4-16(5-7-17)27(29)30/h1-10,13H,11-12H2,(H,24,25,28)
InChIKeyCENNRLTYVHDQMS-UHFFFAOYSA-N
MW453.84 g/mol
LogP4.31
Rot. Bonds8

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

N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19465497) has the molecular formula C21H16ClN5O5 and a molecular weight of 453.84 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID19465497
Molecular FormulaC21H16ClN5O5
Molecular Weight453.84 g/mol
Exact Mass453.08
IUPAC NameN-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C21H16ClN5O5/c22-15-3-1-2-14(10-15)11-26-13-23-21(25-26)24-20(28)19-9-8-18(32-19)12-31-17-6-4-16(5-7-17)27(29)30/h1-10,13H,11-12H2,(H,24,25,28)
InChIKeyCENNRLTYVHDQMS-UHFFFAOYSA-N
XLogP4.31
TPSA125.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 54.31
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-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19463569
N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
CID 19459633
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-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19459630
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19463560
5-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19403152
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19400683
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446417
5-[(4-acetylphenoxy)methyl]-N-(1-benzyl-1,2,4-triazol-3-yl)furan-2-carboxamide
CID 19455327
methyl 4-[[5-[[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19449083
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19408530
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
CID 19415583

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide (CID 19465497) is N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide is O=C(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is CENNRLTYVHDQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O5/c22-15-3-1-2-14(10-15)11-26-13-23-21(25-26)24-20(28)19-9-8-18(32-19)12-31-17-6-4-16(5-7-17)27(29)30/h1-10,13H,11-12H2,(H,24,25,28).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide?
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 453.84 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19465497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).