4-fluoro-N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbenzamide

C23H21FN4O4 — CID 83276924

IUPAC4-fluoro-N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbenzamide
SMILESCOCCOc1nc(-c2ccco2)n(-c2cccc(NC(=O)c3ccc(F)c(C)c3)c2)n1
InChIInChI=1S/C23H21FN4O4/c1-15-13-16(8-9-19(15)24)22(29)25-17-5-3-6-18(14-17)28-21(20-7-4-10-31-20)26-23(27-28)32-12-11-30-2/h3-10,13-14H,11-12H2,1-2H3,(H,25,29)
InChIKeyVHMJXRZCBAHDOW-UHFFFAOYSA-N
MW436.44 g/mol
LogP4.25
Rot. Bonds8

About 4-fluoro-N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbenzamide

4-fluoro-N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbenzamide (PubChem CID 83276924) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is 4-fluoro-N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbenzamide
PubChem CID83276924
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name4-fluoro-N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbenzamide
SMILESCOCCOc1nc(-c2ccco2)n(-c2cccc(NC(=O)c3ccc(F)c(C)c3)c2)n1
InChIInChI=1S/C23H21FN4O4/c1-15-13-16(8-9-19(15)24)22(29)25-17-5-3-6-18(14-17)28-21(20-7-4-10-31-20)26-23(27-28)32-12-11-30-2/h3-10,13-14H,11-12H2,1-2H3,(H,25,29)
InChIKeyVHMJXRZCBAHDOW-UHFFFAOYSA-N
XLogP4.25
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46134133
1-(2,4-difluorophenyl)-3-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]urea
CID 42809783
N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
CID 42810017
N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42810019
1-[3-[5-(furan-2-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea
CID 83275426
N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 24718282
2-fluoro-N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46134180
4-fluoro-N-[3-[3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42810002
N-[4-[3-[(4-fluorophenyl)methoxy]-5-(furan-2-yl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42669622
N-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42810011
4-fluoro-N-[3-(methoxymethyl)phenyl]-3-methylbenzamide
CID 63213049
N-[3-[3-[2-(4-methoxyphenyl)ethoxy]-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-nitrobenzamide
CID 42809870

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbenzamide?
The IUPAC name of 4-fluoro-N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbenzamide (CID 83276924) is 4-fluoro-N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbenzamide.
What is the SMILES notation for 4-fluoro-N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbenzamide?
The canonical SMILES for 4-fluoro-N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbenzamide is COCCOc1nc(-c2ccco2)n(-c2cccc(NC(=O)c3ccc(F)c(C)c3)c2)n1.
What is the InChIKey of 4-fluoro-N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbenzamide?
The InChIKey is VHMJXRZCBAHDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-15-13-16(8-9-19(15)24)22(29)25-17-5-3-6-18(14-17)28-21(20-7-4-10-31-20)26-23(27-28)32-12-11-30-2/h3-10,13-14H,11-12H2,1-2H3,(H,25,29).
What are the key properties of 4-fluoro-N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbenzamide?
4-fluoro-N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbenzamide has a molecular weight of 436.44 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 83276924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).