(2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

C11H10F2N4OS — CID 41112407

IUPAC(2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ncn[nH]1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C11H10F2N4OS/c1-6(19-11-14-5-15-17-11)10(18)16-9-4-7(12)2-3-8(9)13/h2-6H,1H3,(H,16,18)(H,14,15,17)/t6-/m0/s1
InChIKeyKJMIAXIIRMGUHZ-LURJTMIESA-N
MW284.29 g/mol
LogP2.20
Rot. Bonds4

About (2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

(2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (PubChem CID 41112407) has the molecular formula C11H10F2N4OS and a molecular weight of 284.29 g/mol. Its IUPAC name is (2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
PubChem CID41112407
Molecular FormulaC11H10F2N4OS
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name(2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ncn[nH]1)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C11H10F2N4OS/c1-6(19-11-14-5-15-17-11)10(18)16-9-4-7(12)2-3-8(9)13/h2-6H,1H3,(H,16,18)(H,14,15,17)/t6-/m0/s1
InChIKeyKJMIAXIIRMGUHZ-LURJTMIESA-N
XLogP2.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-dichlorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 18075984
N-(2,5-difluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 110379521
N-(2,5-difluorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685867
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785107
(2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 8706618
(2R)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785038
(2R)-N-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785065
(2R)-N-(2,5-difluorophenyl)-2-(4-hydroxyphenyl)sulfanylpropanamide
CID 94157785
N-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 130626422
2-(4-bromophenyl)sulfanyl-N-(2,5-difluorophenyl)propanamide
CID 46619918
(2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888578
(2R)-2-(2,5-difluorophenyl)sulfanyl-N-(2-fluorophenyl)propanamide
CID 8870293

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (CID 41112407) is (2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is C[C@H](Sc1ncn[nH]1)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of (2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The InChIKey is KJMIAXIIRMGUHZ-LURJTMIESA-N. The full InChI is InChI=1S/C11H10F2N4OS/c1-6(19-11-14-5-15-17-11)10(18)16-9-4-7(12)2-3-8(9)13/h2-6H,1H3,(H,16,18)(H,14,15,17)/t6-/m0/s1.
What are the key properties of (2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
(2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide has a molecular weight of 284.29 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is sourced from PubChem (CID 41112407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).