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

C24H21FN4O2 — CID 42809983

IUPACN-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
SMILESCCOc1nc(-c2ccc(F)cc2)n(-c2ccc(NC(=O)c3ccc(C)cc3)cc2)n1
InChIInChI=1S/C24H21FN4O2/c1-3-31-24-27-22(17-8-10-19(25)11-9-17)29(28-24)21-14-12-20(13-15-21)26-23(30)18-6-4-16(2)5-7-18/h4-15H,3H2,1-2H3,(H,26,30)
InChIKeyKTLNAMQVVSEVNJ-UHFFFAOYSA-N
MW416.46 g/mol
LogP5.03
Rot. Bonds6

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

N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide (PubChem CID 42809983) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
PubChem CID42809983
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC NameN-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
SMILESCCOc1nc(-c2ccc(F)cc2)n(-c2ccc(NC(=O)c3ccc(C)cc3)cc2)n1
InChIInChI=1S/C24H21FN4O2/c1-3-31-24-27-22(17-8-10-19(25)11-9-17)29(28-24)21-14-12-20(13-15-21)26-23(30)18-6-4-16(2)5-7-18/h4-15H,3H2,1-2H3,(H,26,30)
InChIKeyKTLNAMQVVSEVNJ-UHFFFAOYSA-N
XLogP5.03
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 1029250
4-bromo-N-[4-[3-ethoxy-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42777385
4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665149
N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-methyl-3-nitrobenzamide
CID 1027015
N-[4-[3-ethoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 1026988
N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 42775826
3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 3403706
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 1029375
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 60593095
N-(2-ethoxypyrimidin-5-yl)-4-methylbenzamide
CID 122301767

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide?
The IUPAC name of N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide (CID 42809983) is N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide is CCOc1nc(-c2ccc(F)cc2)n(-c2ccc(NC(=O)c3ccc(C)cc3)cc2)n1.
What is the InChIKey of N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide?
The InChIKey is KTLNAMQVVSEVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-3-31-24-27-22(17-8-10-19(25)11-9-17)29(28-24)21-14-12-20(13-15-21)26-23(30)18-6-4-16(2)5-7-18/h4-15H,3H2,1-2H3,(H,26,30).
What are the key properties of N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide?
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide has a molecular weight of 416.46 g/mol, XLogP of 5.03, 6 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-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 42809983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).