(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide

C13H16N4O3S2 — CID 9373491

IUPAC(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
SMILESC[C@@H](Sc1nnc2ccccn12)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N4O3S2/c1-9(12(18)14-10-5-7-22(19,20)8-10)21-13-16-15-11-4-2-3-6-17(11)13/h2-4,6,9-10H,5,7-8H2,1H3,(H,14,18)/t9-,10-/m1/s1
InChIKeyQOHXHZLLKLFIRQ-NXEZZACHSA-N
MW340.43 g/mol
LogP0.51
Rot. Bonds4

About (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide

(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide (PubChem CID 9373491) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
PubChem CID9373491
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC Name(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
SMILESC[C@@H](Sc1nnc2ccccn12)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N4O3S2/c1-9(12(18)14-10-5-7-22(19,20)8-10)21-13-16-15-11-4-2-3-6-17(11)13/h2-4,6,9-10H,5,7-8H2,1H3,(H,14,18)/t9-,10-/m1/s1
InChIKeyQOHXHZLLKLFIRQ-NXEZZACHSA-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

(2S)-N-cyclopropyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 9373317
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 46620309
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 11918299
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378540
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888040
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937353
methyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 60626209
(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 9379326
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 41312448
(2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 25324921
(2S)-N-naphthalen-1-yl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 7558347
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 27025307

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide?
The IUPAC name of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide (CID 9373491) is (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide.
What is the SMILES notation for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide?
The canonical SMILES for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide is C[C@@H](Sc1nnc2ccccn12)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide?
The InChIKey is QOHXHZLLKLFIRQ-NXEZZACHSA-N. The full InChI is InChI=1S/C13H16N4O3S2/c1-9(12(18)14-10-5-7-22(19,20)8-10)21-13-16-15-11-4-2-3-6-17(11)13/h2-4,6,9-10H,5,7-8H2,1H3,(H,14,18)/t9-,10-/m1/s1.
What are the key properties of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide?
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide 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 (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide is sourced from PubChem (CID 9373491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).