(2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide

C19H19FN4OS — CID 41195572

IUPAC(2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCC[C@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H19FN4OS/c1-2-16(18(25)21-12-13-8-4-3-5-9-13)26-19-22-17(23-24-19)14-10-6-7-11-15(14)20/h3-11,16H,2,12H2,1H3,(H,21,25)(H,22,23,24)/t16-/m0/s1
InChIKeyYXFVEOLYIQJBEN-INIZCTEOSA-N
MW370.45 g/mol
LogP3.80
Rot. Bonds7

About (2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide

(2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 41195572) has the molecular formula C19H19FN4OS and a molecular weight of 370.45 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID41195572
Molecular FormulaC19H19FN4OS
Molecular Weight370.45 g/mol
Exact Mass370.13
IUPAC Name(2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCC[C@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H19FN4OS/c1-2-16(18(25)21-12-13-8-4-3-5-9-13)26-19-22-17(23-24-19)14-10-6-7-11-15(14)20/h3-11,16H,2,12H2,1H3,(H,21,25)(H,22,23,24)/t16-/m0/s1
InChIKeyYXFVEOLYIQJBEN-INIZCTEOSA-N
XLogP3.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(benzylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954251
(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 41195529
(2R)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 41195533
5-(2-fluorophenyl)-3-(4-phenylbutan-2-ylsulfanyl)-1H-1,2,4-triazole
CID 60529871
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7770456
N-[(4-chlorophenyl)methyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398774
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
5-(2-fluorophenyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazole
CID 84603154
N-benzyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 112803953
N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458357
methyl 4-[[[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate
CID 7398856
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 27409116

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of (2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 41195572) is (2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for (2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide is CC[C@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is YXFVEOLYIQJBEN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19FN4OS/c1-2-16(18(25)21-12-13-8-4-3-5-9-13)26-19-22-17(23-24-19)14-10-6-7-11-15(14)20/h3-11,16H,2,12H2,1H3,(H,21,25)(H,22,23,24)/t16-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide?
(2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 370.45 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 41195572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).