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

C22H18FN5O5 — CID 19461693

IUPACN-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCc1cc(OCc2ccc(C(=O)Nc3ncn(Cc4ccccc4F)n3)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H18FN5O5/c1-14-10-16(6-8-19(14)28(30)31)32-12-17-7-9-20(33-17)21(29)25-22-24-13-27(26-22)11-15-4-2-3-5-18(15)23/h2-10,13H,11-12H2,1H3,(H,25,26,29)
InChIKeyDFGCMGAAGYXRCY-UHFFFAOYSA-N
MW451.41 g/mol
LogP4.11
Rot. Bonds8

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

N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide (PubChem CID 19461693) has the molecular formula C22H18FN5O5 and a molecular weight of 451.41 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
PubChem CID19461693
Molecular FormulaC22H18FN5O5
Molecular Weight451.41 g/mol
Exact Mass451.13
IUPAC NameN-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
SMILESCc1cc(OCc2ccc(C(=O)Nc3ncn(Cc4ccccc4F)n3)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H18FN5O5/c1-14-10-16(6-8-19(14)28(30)31)32-12-17-7-9-20(33-17)21(29)25-22-24-13-27(26-22)11-15-4-2-3-5-18(15)23/h2-10,13H,11-12H2,1H3,(H,25,26,29)
InChIKeyDFGCMGAAGYXRCY-UHFFFAOYSA-N
XLogP4.11
TPSA125.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.11
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-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446422
N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19411260
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-(1,3-dimethylpyrazol-4-yl)-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19346174
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19410485
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19410045
N-ethyl-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461733
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
CID 19287546
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19463364
methyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
CID 19342224
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446417

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide (CID 19461693) is N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)Nc3ncn(Cc4ccccc4F)n3)o2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?
The InChIKey is DFGCMGAAGYXRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O5/c1-14-10-16(6-8-19(14)28(30)31)32-12-17-7-9-20(33-17)21(29)25-22-24-13-27(26-22)11-15-4-2-3-5-18(15)23/h2-10,13H,11-12H2,1H3,(H,25,26,29).
What are the key properties of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide?
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide has a molecular weight of 451.41 g/mol, XLogP of 4.11, 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-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19461693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).