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

C21H16FN5O5 — CID 19446422

IUPACN-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2F)n1)c1ccc(COc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C21H16FN5O5/c22-16-6-2-1-5-14(16)11-26-13-23-21(25-26)24-20(28)19-10-9-15(32-19)12-31-18-8-4-3-7-17(18)27(29)30/h1-10,13H,11-12H2,(H,24,25,28)
InChIKeyGVWPLOYXCUDZSF-UHFFFAOYSA-N
MW437.39 g/mol
LogP3.80
Rot. Bonds8

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

N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19446422) has the molecular formula C21H16FN5O5 and a molecular weight of 437.39 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID19446422
Molecular FormulaC21H16FN5O5
Molecular Weight437.39 g/mol
Exact Mass437.11
IUPAC NameN-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2F)n1)c1ccc(COc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C21H16FN5O5/c22-16-6-2-1-5-14(16)11-26-13-23-21(25-26)24-20(28)19-10-9-15(32-19)12-31-18-8-4-3-7-17(18)27(29)30/h1-10,13H,11-12H2,(H,24,25,28)
InChIKeyGVWPLOYXCUDZSF-UHFFFAOYSA-N
XLogP3.80
TPSA125.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 53.80
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

N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461693
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446417
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-(naphthalen-2-yloxymethyl)furan-2-carboxamide
CID 19461130
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19448220
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19285025
N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
CID 19459633
5-[(2-chlorophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19458743
5-[(2-chloro-5-nitrophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19459630
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19448882
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19463560
N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19400656
N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19453022

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide (CID 19446422) is N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is O=C(Nc1ncn(Cc2ccccc2F)n1)c1ccc(COc2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is GVWPLOYXCUDZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O5/c22-16-6-2-1-5-14(16)11-26-13-23-21(25-26)24-20(28)19-10-9-15(32-19)12-31-18-8-4-3-7-17(18)27(29)30/h1-10,13H,11-12H2,(H,24,25,28).
What are the key properties of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide?
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 437.39 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19446422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).