(2S)-N-(3-acetylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

C13H14N4O2S — CID 7720669

IUPAC(2S)-N-(3-acetylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)Sc2ncn[nH]2)c1
InChIInChI=1S/C13H14N4O2S/c1-8(18)10-4-3-5-11(6-10)16-12(19)9(2)20-13-14-7-15-17-13/h3-7,9H,1-2H3,(H,16,19)(H,14,15,17)/t9-/m0/s1
InChIKeyFNAALTVWDNINOF-VIFPVBQESA-N
MW290.35 g/mol
LogP2.13
Rot. Bonds5

About (2S)-N-(3-acetylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

(2S)-N-(3-acetylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (PubChem CID 7720669) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
PubChem CID7720669
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name(2S)-N-(3-acetylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)Sc2ncn[nH]2)c1
InChIInChI=1S/C13H14N4O2S/c1-8(18)10-4-3-5-11(6-10)16-12(19)9(2)20-13-14-7-15-17-13/h3-7,9H,1-2H3,(H,16,19)(H,14,15,17)/t9-/m0/s1
InChIKeyFNAALTVWDNINOF-VIFPVBQESA-N
XLogP2.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (CID 7720669) is (2S)-N-(3-acetylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is CC(=O)c1cccc(NC(=O)[C@H](C)Sc2ncn[nH]2)c1.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The InChIKey is FNAALTVWDNINOF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-8(18)10-4-3-5-11(6-10)16-12(19)9(2)20-13-14-7-15-17-13/h3-7,9H,1-2H3,(H,16,19)(H,14,15,17)/t9-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
(2S)-N-(3-acetylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide has a molecular weight of 290.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is sourced from PubChem (CID 7720669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).