N-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C23H20FN5O2S — CID 46467801

IUPACN-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(=O)Nc1cccc(C(C)NC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C23H20FN5O2S/c1-14(16-5-3-6-18(13-16)26-15(2)30)25-23(31)21-27-22(20-7-4-12-32-20)29(28-21)19-10-8-17(24)9-11-19/h3-14H,1-2H3,(H,25,31)(H,26,30)
InChIKeyXAYOTYWADSFCBS-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.58
Rot. Bonds6

About N-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 46467801) has the molecular formula C23H20FN5O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID46467801
Molecular FormulaC23H20FN5O2S
Molecular Weight449.51 g/mol
Exact Mass449.13
IUPAC NameN-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(=O)Nc1cccc(C(C)NC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C23H20FN5O2S/c1-14(16-5-3-6-18(13-16)26-15(2)30)25-23(31)21-27-22(20-7-4-12-32-20)29(28-21)19-10-8-17(24)9-11-19/h3-14H,1-2H3,(H,25,31)(H,26,30)
InChIKeyXAYOTYWADSFCBS-UHFFFAOYSA-N
XLogP4.58
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate
CID 60610067
1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55609183
N-(4-ethylsulfonylphenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30901784
1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30187349
1-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 17489181
N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 154805770
[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509718
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 41466857
N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269386
1-(4-fluorophenyl)-N-methyl-N-(1-pyridin-4-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 60571326
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55506834
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55516098

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 46467801) is N-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CC(=O)Nc1cccc(C(C)NC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of N-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is XAYOTYWADSFCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2S/c1-14(16-5-3-6-18(13-16)26-15(2)30)25-23(31)21-27-22(20-7-4-12-32-20)29(28-21)19-10-8-17(24)9-11-19/h3-14H,1-2H3,(H,25,31)(H,26,30).
What are the key properties of N-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 46467801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).