(2S)-N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C16H14F2N4O2S — CID 8889235

IUPAC(2S)-N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H14F2N4O2S/c1-9(15(23)19-12-6-5-10(17)8-11(12)18)25-16-21-20-14(22(16)2)13-4-3-7-24-13/h3-9H,1-2H3,(H,19,23)/t9-/m0/s1
InChIKeyXJEKDHMFPPGBNC-VIFPVBQESA-N
MW364.38 g/mol
LogP3.47
Rot. Bonds5

About (2S)-N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 8889235) has the molecular formula C16H14F2N4O2S and a molecular weight of 364.38 g/mol. Its IUPAC name is (2S)-N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID8889235
Molecular FormulaC16H14F2N4O2S
Molecular Weight364.38 g/mol
Exact Mass364.08
IUPAC Name(2S)-N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H14F2N4O2S/c1-9(15(23)19-12-6-5-10(17)8-11(12)18)25-16-21-20-14(22(16)2)13-4-3-7-24-13/h3-9H,1-2H3,(H,19,23)/t9-/m0/s1
InChIKeyXJEKDHMFPPGBNC-VIFPVBQESA-N
XLogP3.47
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51234496
(2S)-N-(2,6-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8889242
N-(2,4-dichlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16516482
N-(2,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51280586
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235478
(2R)-N-(2-cyanophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7816599
N-(2,5-difluorophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46670580
(2R)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 7816708
(2R)-N-(3-acetylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7815927
N-tert-butyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235464
(2R)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7268679
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55419970

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 8889235) is (2S)-N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of (2S)-N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is XJEKDHMFPPGBNC-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14F2N4O2S/c1-9(15(23)19-12-6-5-10(17)8-11(12)18)25-16-21-20-14(22(16)2)13-4-3-7-24-13/h3-9H,1-2H3,(H,19,23)/t9-/m0/s1.
What are the key properties of (2S)-N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 364.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,4-difluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 8889235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).