N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide

C25H23FN4O2 — CID 42775826

IUPACN-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
SMILESCCOc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)c3ccc(CC)cc3)cc2)n1
InChIInChI=1S/C25H23FN4O2/c1-3-17-9-11-18(12-10-17)24(31)27-19-13-15-20(16-14-19)30-23(28-25(29-30)32-4-2)21-7-5-6-8-22(21)26/h5-16H,3-4H2,1-2H3,(H,27,31)
InChIKeyYKCPKSJVCFTRHD-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.29
Rot. Bonds7

About N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide

N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide (PubChem CID 42775826) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
PubChem CID42775826
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC NameN-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
SMILESCCOc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)c3ccc(CC)cc3)cc2)n1
InChIInChI=1S/C25H23FN4O2/c1-3-17-9-11-18(12-10-17)24(31)27-19-13-15-20(16-14-19)30-23(28-25(29-30)32-4-2)21-7-5-6-8-22(21)26/h5-16H,3-4H2,1-2H3,(H,27,31)
InChIKeyYKCPKSJVCFTRHD-UHFFFAOYSA-N
XLogP5.29
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 1029250
4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46134213
N-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42810011
4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778395
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
CID 42809983
N-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 3568210
4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42777385
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 1029375
N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide
CID 83277238
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42809982
4-bromo-N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 1027010
N-[4-[5-(2-fluorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 46134218

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide?
The IUPAC name of N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide (CID 42775826) is N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide.
What is the SMILES notation for N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide?
The canonical SMILES for N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide is CCOc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)c3ccc(CC)cc3)cc2)n1.
What is the InChIKey of N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide?
The InChIKey is YKCPKSJVCFTRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2/c1-3-17-9-11-18(12-10-17)24(31)27-19-13-15-20(16-14-19)30-23(28-25(29-30)32-4-2)21-7-5-6-8-22(21)26/h5-16H,3-4H2,1-2H3,(H,27,31).
What are the key properties of N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide?
N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide has a molecular weight of 430.48 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide is sourced from PubChem (CID 42775826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).