N-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide

C21H22FN5O2 — CID 53366240

IUPACN-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESCCc1ccccc1NC(=O)c1nnn(CC(=O)NCc2ccc(F)cc2)c1C
InChIInChI=1S/C21H22FN5O2/c1-3-16-6-4-5-7-18(16)24-21(29)20-14(2)27(26-25-20)13-19(28)23-12-15-8-10-17(22)11-9-15/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyBNSUZQWROFUXEI-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.86
Rot. Bonds7

About N-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide

N-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide (PubChem CID 53366240) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is N-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide
PubChem CID53366240
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC NameN-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide
SMILESCCc1ccccc1NC(=O)c1nnn(CC(=O)NCc2ccc(F)cc2)c1C
InChIInChI=1S/C21H22FN5O2/c1-3-16-6-4-5-7-18(16)24-21(29)20-14(2)27(26-25-20)13-19(28)23-12-15-8-10-17(22)11-9-15/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyBNSUZQWROFUXEI-UHFFFAOYSA-N
XLogP2.86
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366234
N-(4-ethoxyphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366239
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 53366300
1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365934
1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-N-(2-ethylphenyl)-5-methyltriazole-4-carboxamide
CID 53366258
5-amino-1-(2-anilino-2-oxoethyl)-N-(2-ethylphenyl)triazole-4-carboxamide
CID 50927865
5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide
CID 20853801
1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 53365933
1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53366278
5-amino-N-(2-ethylphenyl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]triazole-4-carboxamide
CID 15990803
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53366290
1-[(4-ethylphenyl)methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide
CID 119046922

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide (CID 53366240) is N-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide is CCc1ccccc1NC(=O)c1nnn(CC(=O)NCc2ccc(F)cc2)c1C.
What is the InChIKey of N-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide?
The InChIKey is BNSUZQWROFUXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-3-16-6-4-5-7-18(16)24-21(29)20-14(2)27(26-25-20)13-19(28)23-12-15-8-10-17(22)11-9-15/h4-11H,3,12-13H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of N-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide?
N-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53366240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).