(2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide

C16H15FN4O2S — CID 40898081

IUPAC(2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
SMILESCCn1c(S[C@H](C(N)=O)c2ccc(F)cc2)nnc1-c1ccco1
InChIInChI=1S/C16H15FN4O2S/c1-2-21-15(12-4-3-9-23-12)19-20-16(21)24-13(14(18)22)10-5-7-11(17)8-6-10/h3-9,13H,2H2,1H3,(H2,18,22)/t13-/m0/s1
InChIKeySJERMMOKINKBQC-ZDUSSCGKSA-N
MW346.39 g/mol
LogP3.02
Rot. Bonds6

About (2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide

(2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide (PubChem CID 40898081) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is (2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
PubChem CID40898081
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Name(2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
SMILESCCn1c(S[C@H](C(N)=O)c2ccc(F)cc2)nnc1-c1ccco1
InChIInChI=1S/C16H15FN4O2S/c1-2-21-15(12-4-3-9-23-12)19-20-16(21)24-13(14(18)22)10-5-7-11(17)8-6-10/h3-9,13H,2H2,1H3,(H2,18,22)/t13-/m0/s1
InChIKeySJERMMOKINKBQC-ZDUSSCGKSA-N
XLogP3.02
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide with MolForge

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Related Compounds

(2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41096371
(2R)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41096372
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 4822052
N,N-diethyl-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 51209016
3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 46517545
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51234496
6-amino-5-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 4821490
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 51234488
6-amino-5-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 24566226
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821918
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 644745
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]acetamide
CID 55592788

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of (2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide (CID 40898081) is (2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for (2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for (2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide is CCn1c(S[C@H](C(N)=O)c2ccc(F)cc2)nnc1-c1ccco1.
What is the InChIKey of (2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is SJERMMOKINKBQC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-2-21-15(12-4-3-9-23-12)19-20-16(21)24-13(14(18)22)10-5-7-11(17)8-6-10/h3-9,13H,2H2,1H3,(H2,18,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide?
(2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 346.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 40898081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).