3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide

C23H20FN5O3S — CID 46517545

IUPAC3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SC(C(=O)Nc2ccc(F)cc2)c2ccccc2)nnc1-c1ccco1
InChIInChI=1S/C23H20FN5O3S/c24-16-8-10-17(11-9-16)26-22(31)20(15-5-2-1-3-6-15)33-23-28-27-21(18-7-4-14-32-18)29(23)13-12-19(25)30/h1-11,14,20H,12-13H2,(H2,25,30)(H,26,31)
InChIKeyBNTCXEWVIKAFOM-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.02
Rot. Bonds9

About 3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide

3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide (PubChem CID 46517545) has the molecular formula C23H20FN5O3S and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
PubChem CID46517545
Molecular FormulaC23H20FN5O3S
Molecular Weight465.51 g/mol
Exact Mass465.13
IUPAC Name3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SC(C(=O)Nc2ccc(F)cc2)c2ccccc2)nnc1-c1ccco1
InChIInChI=1S/C23H20FN5O3S/c24-16-8-10-17(11-9-16)26-22(31)20(15-5-2-1-3-6-15)33-23-28-27-21(18-7-4-14-32-18)29(23)13-12-19(25)30/h1-11,14,20H,12-13H2,(H2,25,30)(H,26,31)
InChIKeyBNTCXEWVIKAFOM-UHFFFAOYSA-N
XLogP4.02
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 7638019
3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 55590156
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 4822052
2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 55530579
(2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
CID 40898081
3-[3-(furan-2-yl)-5-[(2-methylphenyl)-phenylmethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 55573182
(2R)-N-(4-fluorophenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 41119066
3-[3-(furan-2-yl)-5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 36883631
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7638114
2-[[4-(3-amino-3-oxopropyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)propanamide
CID 46530223
(2R)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41096372
(2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41096371

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide (CID 46517545) is 3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide is NC(=O)CCn1c(SC(C(=O)Nc2ccc(F)cc2)c2ccccc2)nnc1-c1ccco1.
What is the InChIKey of 3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The InChIKey is BNTCXEWVIKAFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S/c24-16-8-10-17(11-9-16)26-22(31)20(15-5-2-1-3-6-15)33-23-28-27-21(18-7-4-14-32-18)29(23)13-12-19(25)30/h1-11,14,20H,12-13H2,(H2,25,30)(H,26,31).
What are the key properties of 3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide has a molecular weight of 465.51 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 46517545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).