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

C21H16ClN5O5 — CID 19459633

IUPACN-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2)n1)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C21H16ClN5O5/c22-17-8-6-15(27(29)30)10-19(17)31-12-16-7-9-18(32-16)20(28)24-21-23-13-26(25-21)11-14-4-2-1-3-5-14/h1-10,13H,11-12H2,(H,24,25,28)
InChIKeyYWQAPPPHTNIEHS-UHFFFAOYSA-N
MW453.84 g/mol
LogP4.31
Rot. Bonds8

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

N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19459633) has the molecular formula C21H16ClN5O5 and a molecular weight of 453.84 g/mol. Its IUPAC name is N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID19459633
Molecular FormulaC21H16ClN5O5
Molecular Weight453.84 g/mol
Exact Mass453.08
IUPAC NameN-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2)n1)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C21H16ClN5O5/c22-17-8-6-15(27(29)30)10-19(17)31-12-16-7-9-18(32-16)20(28)24-21-23-13-26(25-21)11-14-4-2-1-3-5-14/h1-10,13H,11-12H2,(H,24,25,28)
InChIKeyYWQAPPPHTNIEHS-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-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-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19463569
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446417
5-[(2-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19458742
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19465497
5-[(2-chlorophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19458743
N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19453022
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
CID 19459583
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19455100
5-[(2-chloro-5-nitrophenoxy)methyl]-N-(3,4-dichlorophenyl)furan-2-carboxamide
CID 19459453
5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19459720

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide (CID 19459633) is N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide is O=C(Nc1ncn(Cc2ccccc2)n1)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1.
What is the InChIKey of N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is YWQAPPPHTNIEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O5/c22-17-8-6-15(27(29)30)10-19(17)31-12-16-7-9-18(32-16)20(28)24-21-23-13-26(25-21)11-14-4-2-1-3-5-14/h1-10,13H,11-12H2,(H,24,25,28).
What are the key properties of N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide?
N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-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-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19459633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).