(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide

C16H20N4O4S2 — CID 27356562

IUPAC(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@H](Sc1n[nH]c(=O)n1Cc1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N4O4S2/c1-11(14(21)17-13-7-8-26(23,24)10-13)25-16-19-18-15(22)20(16)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,21)(H,18,22)/t11-,13+/m0/s1
InChIKeySSTGIVBESBTRGB-WCQYABFASA-N
MW396.49 g/mol
LogP0.40
Rot. Bonds6

About (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide

(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 27356562) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID27356562
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Name(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESC[C@H](Sc1n[nH]c(=O)n1Cc1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N4O4S2/c1-11(14(21)17-13-7-8-26(23,24)10-13)25-16-19-18-15(22)20(16)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,21)(H,18,22)/t11-,13+/m0/s1
InChIKeySSTGIVBESBTRGB-WCQYABFASA-N
XLogP0.40
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 8933148
(2R)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 27348048
(2R)-N-(cyclopropylcarbamoyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41487444
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738844
(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 26167855
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 9373491
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378540
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9376761
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 17416630
(2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 41487246
(2R)-N-ethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8602371
(2R)-N-benzyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455647

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (CID 27356562) is (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is C[C@H](Sc1n[nH]c(=O)n1Cc1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is SSTGIVBESBTRGB-WCQYABFASA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-11(14(21)17-13-7-8-26(23,24)10-13)25-16-19-18-15(22)20(16)9-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,21)(H,18,22)/t11-,13+/m0/s1.
What are the key properties of (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 396.49 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 27356562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).