(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

C13H15FN4OS — CID 7785107

IUPAC(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ncn[nH]1)C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C13H15FN4OS/c1-8(10-3-5-11(14)6-4-10)17-12(19)9(2)20-13-15-7-16-18-13/h3-9H,1-2H3,(H,17,19)(H,15,16,18)/t8-,9-/m0/s1
InChIKeyNSKMEBCUHICULO-IUCAKERBSA-N
MW294.36 g/mol
LogP2.30
Rot. Bonds5

About (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (PubChem CID 7785107) has the molecular formula C13H15FN4OS and a molecular weight of 294.36 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
PubChem CID7785107
Molecular FormulaC13H15FN4OS
Molecular Weight294.36 g/mol
Exact Mass294.10
IUPAC Name(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ncn[nH]1)C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C13H15FN4OS/c1-8(10-3-5-11(14)6-4-10)17-12(19)9(2)20-13-15-7-16-18-13/h3-9H,1-2H3,(H,17,19)(H,15,16,18)/t8-,9-/m0/s1
InChIKeyNSKMEBCUHICULO-IUCAKERBSA-N
XLogP2.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 8706618
(2S)-N-(2,5-difluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 41112407
N-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 130626422
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 2478840
1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine
CID 107524497
(2R)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785038
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 51321935
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7675728
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7514237
(2R)-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 94184768
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-naphthalen-2-ylsulfanylpropanamide
CID 7402963
(2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 41036926

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (CID 7785107) is (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is C[C@H](Sc1ncn[nH]1)C(=O)N[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The InChIKey is NSKMEBCUHICULO-IUCAKERBSA-N. The full InChI is InChI=1S/C13H15FN4OS/c1-8(10-3-5-11(14)6-4-10)17-12(19)9(2)20-13-15-7-16-18-13/h3-9H,1-2H3,(H,17,19)(H,15,16,18)/t8-,9-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide has a molecular weight of 294.36 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is sourced from PubChem (CID 7785107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).