N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide

C22H15F5N4O3 — CID 19461464

IUPACN-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
SMILESCc1ccc(Cn2cnc(NC(=O)c3ccc(COc4c(F)c(F)c(F)c(F)c4F)o3)n2)cc1
InChIInChI=1S/C22H15F5N4O3/c1-11-2-4-12(5-3-11)8-31-10-28-22(30-31)29-21(32)14-7-6-13(34-14)9-33-20-18(26)16(24)15(23)17(25)19(20)27/h2-7,10H,8-9H2,1H3,(H,29,30,32)
InChIKeyRDAVUMSZXVGNHH-UHFFFAOYSA-N
MW478.38 g/mol
LogP4.75
Rot. Bonds7

About N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide

N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 19461464) has the molecular formula C22H15F5N4O3 and a molecular weight of 478.38 g/mol. Its IUPAC name is N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
PubChem CID19461464
Molecular FormulaC22H15F5N4O3
Molecular Weight478.38 g/mol
Exact Mass478.11
IUPAC NameN-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
SMILESCc1ccc(Cn2cnc(NC(=O)c3ccc(COc4c(F)c(F)c(F)c(F)c4F)o3)n2)cc1
InChIInChI=1S/C22H15F5N4O3/c1-11-2-4-12(5-3-11)8-31-10-28-22(30-31)29-21(32)14-7-6-13(34-14)9-33-20-18(26)16(24)15(23)17(25)19(20)27/h2-7,10H,8-9H2,1H3,(H,29,30,32)
InChIKeyRDAVUMSZXVGNHH-UHFFFAOYSA-N
XLogP4.75
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19461470
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19461476
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
CID 19415586
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19457114
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
CID 19415583
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide
CID 19283770
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19463364
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19454876
5-[(4-acetylphenoxy)methyl]-N-(1-benzyl-1,2,4-triazol-3-yl)furan-2-carboxamide
CID 19455327
5-[(2-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19455098
N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19453022
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19455100

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide (CID 19461464) is N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide is Cc1ccc(Cn2cnc(NC(=O)c3ccc(COc4c(F)c(F)c(F)c(F)c4F)o3)n2)cc1.
What is the InChIKey of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is RDAVUMSZXVGNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4O3/c1-11-2-4-12(5-3-11)8-31-10-28-22(30-31)29-21(32)14-7-6-13(34-14)9-33-20-18(26)16(24)15(23)17(25)19(20)27/h2-7,10H,8-9H2,1H3,(H,29,30,32).
What are the key properties of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide?
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 478.38 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19461464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).