N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C21H21ClFN5O2 — CID 24509742

IUPACN-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1nc(C)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H21ClFN5O2/c1-3-27(13-19(29)24-12-15-4-6-16(22)7-5-15)21(30)20-25-14(2)28(26-20)18-10-8-17(23)9-11-18/h4-11H,3,12-13H2,1-2H3,(H,24,29)
InChIKeyPISRNPZDEGGLEE-UHFFFAOYSA-N
MW429.88 g/mol
LogP3.15
Rot. Bonds7

About N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 24509742) has the molecular formula C21H21ClFN5O2 and a molecular weight of 429.88 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID24509742
Molecular FormulaC21H21ClFN5O2
Molecular Weight429.88 g/mol
Exact Mass429.14
IUPAC NameN-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1nc(C)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H21ClFN5O2/c1-3-27(13-19(29)24-12-15-4-6-16(22)7-5-15)21(30)20-25-14(2)28(26-20)18-10-8-17(23)9-11-18/h4-11H,3,12-13H2,1-2H3,(H,24,29)
InChIKeyPISRNPZDEGGLEE-UHFFFAOYSA-N
XLogP3.15
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[ethyl-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetamide
CID 16552641
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 55434990
N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 55432850
3-(4-chlorophenyl)sulfanyl-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide
CID 26266197
N-(2-amino-2-oxoethyl)-N-butyl-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 78883233
2-(4-chlorophenoxy)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylpropanamide
CID 8960675
1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 78902164
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CID 86832361
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 31764003
N-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 55892065
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-methylfuran-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 24509742) is N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1nc(C)n(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is PISRNPZDEGGLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O2/c1-3-27(13-19(29)24-12-15-4-6-16(22)7-5-15)21(30)20-25-14(2)28(26-20)18-10-8-17(23)9-11-18/h4-11H,3,12-13H2,1-2H3,(H,24,29).
What are the key properties of N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 429.88 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 24509742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).