N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

C13H16N4O3S2 — CID 9373371

IUPACN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESC[C@]1(NC(=O)CSc2nnc3ccccn23)CCS(=O)(=O)C1
InChIInChI=1S/C13H16N4O3S2/c1-13(5-7-22(19,20)9-13)14-11(18)8-21-12-16-15-10-4-2-3-6-17(10)12/h2-4,6H,5,7-9H2,1H3,(H,14,18)/t13-/m0/s1
InChIKeyZFBJHBBZEOEGQE-ZDUSSCGKSA-N
MW340.43 g/mol
LogP0.51
Rot. Bonds4

About N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (PubChem CID 9373371) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
PubChem CID9373371
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
SMILESC[C@]1(NC(=O)CSc2nnc3ccccn23)CCS(=O)(=O)C1
InChIInChI=1S/C13H16N4O3S2/c1-13(5-7-22(19,20)9-13)14-11(18)8-21-12-16-15-10-4-2-3-6-17(10)12/h2-4,6H,5,7-9H2,1H3,(H,14,18)/t13-/m0/s1
InChIKeyZFBJHBBZEOEGQE-ZDUSSCGKSA-N
XLogP0.51
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7878273
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 8878987
N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329623
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 40776538
2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7816357
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7870003
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 40551077
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16516850
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16534024
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42983890
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 42983882
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 41272854

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide (CID 9373371) is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is C[C@]1(NC(=O)CSc2nnc3ccccn23)CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
The InChIKey is ZFBJHBBZEOEGQE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16N4O3S2/c1-13(5-7-22(19,20)9-13)14-11(18)8-21-12-16-15-10-4-2-3-6-17(10)12/h2-4,6H,5,7-9H2,1H3,(H,14,18)/t13-/m0/s1.
What are the key properties of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide?
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide has a molecular weight of 340.43 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 9373371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).