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

C24H18F4N4O2 — CID 42810011

IUPACN-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCCOc1nc(-c2ccccc2F)n(-c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C24H18F4N4O2/c1-2-34-23-30-21(19-8-3-4-9-20(19)25)32(31-23)18-7-5-6-17(14-18)29-22(33)15-10-12-16(13-11-15)24(26,27)28/h3-14H,2H2,1H3,(H,29,33)
InChIKeyBGQDCEWXJUNTMY-UHFFFAOYSA-N
MW470.43 g/mol
LogP5.74
Rot. Bonds6

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

N-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 42810011) has the molecular formula C24H18F4N4O2 and a molecular weight of 470.43 g/mol. Its IUPAC name is N-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID42810011
Molecular FormulaC24H18F4N4O2
Molecular Weight470.43 g/mol
Exact Mass470.14
IUPAC NameN-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESCCOc1nc(-c2ccccc2F)n(-c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)n1
InChIInChI=1S/C24H18F4N4O2/c1-2-34-23-30-21(19-8-3-4-9-20(19)25)32(31-23)18-7-5-6-17(14-18)29-22(33)15-10-12-16(13-11-15)24(26,27)28/h3-14H,2H2,1H3,(H,29,33)
InChIKeyBGQDCEWXJUNTMY-UHFFFAOYSA-N
XLogP5.74
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 42775826
N-[3-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42810019
N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 24718282
N-[3-[5-(4-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 24718283
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 42809982
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 1029250
N-[3-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
CID 42810017
N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-(trifluoromethyl)benzamide
CID 83277238
2-fluoro-N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46134180
N-[3-[5-(3,4-dichlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 83284360
N-[3-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
CID 46134061
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]naphthalene-1-carboxamide
CID 4550336

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 42810011) is N-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide is CCOc1nc(-c2ccccc2F)n(-c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)n1.
What is the InChIKey of N-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is BGQDCEWXJUNTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O2/c1-2-34-23-30-21(19-8-3-4-9-20(19)25)32(31-23)18-7-5-6-17(14-18)29-22(33)15-10-12-16(13-11-15)24(26,27)28/h3-14H,2H2,1H3,(H,29,33).
What are the key properties of N-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
N-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 470.43 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 42810011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).