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

C18H18FN5O3S — CID 55590156

IUPAC3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCCC(=O)Nc2ccc(F)cc2)nnc1-c1ccco1
InChIInChI=1S/C18H18FN5O3S/c19-12-3-5-13(6-4-12)21-16(26)8-11-28-18-23-22-17(14-2-1-10-27-14)24(18)9-7-15(20)25/h1-6,10H,7-9,11H2,(H2,20,25)(H,21,26)
InChIKeyMNPZWRFLKNBSLU-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.67
Rot. Bonds9

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

3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide (PubChem CID 55590156) has the molecular formula C18H18FN5O3S and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
PubChem CID55590156
Molecular FormulaC18H18FN5O3S
Molecular Weight403.44 g/mol
Exact Mass403.11
IUPAC Name3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCCC(=O)Nc2ccc(F)cc2)nnc1-c1ccco1
InChIInChI=1S/C18H18FN5O3S/c19-12-3-5-13(6-4-12)21-16(26)8-11-28-18-23-22-17(14-2-1-10-27-14)24(18)9-7-15(20)25/h1-6,10H,7-9,11H2,(H2,20,25)(H,21,26)
InChIKeyMNPZWRFLKNBSLU-UHFFFAOYSA-N
XLogP2.67
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide with MolForge

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Related Compounds

3-[3-[3-(3-chloroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 55530819
3-[3-(furan-2-yl)-5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 36883631
3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 46517545
3-[3-(furan-2-yl)-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-4-yl]propanamide
CID 36886446
3-[3-(4,4-dimethylpentylsulfanyl)-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 100631910
3-[3-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 36884241
3-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23861404
N-(3-chlorophenyl)-3-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 52546939
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071854
3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 39537793
N-(2,3-dihydro-1H-inden-5-yl)-3-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55482562
3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 29173243

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide (CID 55590156) is 3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide is NC(=O)CCn1c(SCCC(=O)Nc2ccc(F)cc2)nnc1-c1ccco1.
What is the InChIKey of 3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
The InChIKey is MNPZWRFLKNBSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3S/c19-12-3-5-13(6-4-12)21-16(26)8-11-28-18-23-22-17(14-2-1-10-27-14)24(18)9-7-15(20)25/h1-6,10H,7-9,11H2,(H2,20,25)(H,21,26).
What are the key properties of 3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide?
3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide has a molecular weight of 403.44 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 55590156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).