(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide

C15H19FN4O2S — CID 8574203

IUPAC(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
SMILESCCCCn1c(S[C@@H](C)C(=O)Nc2cccc(F)c2)n[nH]c1=O
InChIInChI=1S/C15H19FN4O2S/c1-3-4-8-20-14(22)18-19-15(20)23-10(2)13(21)17-12-7-5-6-11(16)9-12/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)(H,18,22)/t10-/m0/s1
InChIKeyOCEXXOJLOMYGEA-JTQLQIEISA-N
MW338.41 g/mol
LogP2.63
Rot. Bonds7

About (2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide

(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide (PubChem CID 8574203) has the molecular formula C15H19FN4O2S and a molecular weight of 338.41 g/mol. Its IUPAC name is (2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
PubChem CID8574203
Molecular FormulaC15H19FN4O2S
Molecular Weight338.41 g/mol
Exact Mass338.12
IUPAC Name(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
SMILESCCCCn1c(S[C@@H](C)C(=O)Nc2cccc(F)c2)n[nH]c1=O
InChIInChI=1S/C15H19FN4O2S/c1-3-4-8-20-14(22)18-19-15(20)23-10(2)13(21)17-12-7-5-6-11(16)9-12/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)(H,18,22)/t10-/m0/s1
InChIKeyOCEXXOJLOMYGEA-JTQLQIEISA-N
XLogP2.63
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide with MolForge

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Related Compounds

(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 26011317
(2S)-N-(3-acetylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455410
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 51141622
(2R)-N-(3-cyanophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455672
(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 8574329
(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 8574211
(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 8574221
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42897364
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8627756
N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42974855
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 16543066
4-butyl-3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 42988609

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide (CID 8574203) is (2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide is CCCCn1c(S[C@@H](C)C(=O)Nc2cccc(F)c2)n[nH]c1=O.
What is the InChIKey of (2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide?
The InChIKey is OCEXXOJLOMYGEA-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19FN4O2S/c1-3-4-8-20-14(22)18-19-15(20)23-10(2)13(21)17-12-7-5-6-11(16)9-12/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)(H,18,22)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide?
(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide has a molecular weight of 338.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide is sourced from PubChem (CID 8574203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).