N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C22H18FN5O3S — CID 55727870

IUPACN-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESNC(=O)CCOc1ccc(NC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H18FN5O3S/c23-14-3-7-16(8-4-14)28-21(18-2-1-13-32-18)26-20(27-28)22(30)25-15-5-9-17(10-6-15)31-12-11-19(24)29/h1-10,13H,11-12H2,(H2,24,29)(H,25,30)
InChIKeyDALYKJDHNAPYDP-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.64
Rot. Bonds8

About N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 55727870) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID55727870
Molecular FormulaC22H18FN5O3S
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC NameN-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESNC(=O)CCOc1ccc(NC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H18FN5O3S/c23-14-3-7-16(8-4-14)28-21(18-2-1-13-32-18)26-20(27-28)22(30)25-15-5-9-17(10-6-15)31-12-11-19(24)29/h1-10,13H,11-12H2,(H2,24,29)(H,25,30)
InChIKeyDALYKJDHNAPYDP-UHFFFAOYSA-N
XLogP3.64
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethylsulfonylphenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30901784
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 41466857
N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18289313
1-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 17489181
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
methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate
CID 60610067
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-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18145886
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509860
1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55897083
1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55609183
1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30187349

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 55727870) is N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is NC(=O)CCOc1ccc(NC(=O)c2nc(-c3cccs3)n(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is DALYKJDHNAPYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c23-14-3-7-16(8-4-14)28-21(18-2-1-13-32-18)26-20(27-28)22(30)25-15-5-9-17(10-6-15)31-12-11-19(24)29/h1-10,13H,11-12H2,(H2,24,29)(H,25,30).
What are the key properties of N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55727870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).