(2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C9H10N4O5S — CID 135033444

IUPAC(2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](Cn2ccnn2)S(=O)(=O)[C@@H]2CC(=O)N21
InChIInChI=1S/C9H10N4O5S/c14-6-3-7-13(6)8(9(15)16)5(19(7,17)18)4-12-2-1-10-11-12/h1-2,5,7-8H,3-4H2,(H,15,16)/t5-,7+,8+/m0/s1
InChIKeyBLJKCNAXPKAQET-UIISKDMLSA-N
MW286.27 g/mol
LogP-1.91
Rot. Bonds3

About (2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 135033444) has the molecular formula C9H10N4O5S and a molecular weight of 286.27 g/mol. Its IUPAC name is (2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID135033444
Molecular FormulaC9H10N4O5S
Molecular Weight286.27 g/mol
Exact Mass286.04
IUPAC Name(2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](Cn2ccnn2)S(=O)(=O)[C@@H]2CC(=O)N21
InChIInChI=1S/C9H10N4O5S/c14-6-3-7-13(6)8(9(15)16)5(19(7,17)18)4-12-2-1-10-11-12/h1-2,5,7-8H,3-4H2,(H,15,16)/t5-,7+,8+/m0/s1
InChIKeyBLJKCNAXPKAQET-UIISKDMLSA-N
XLogP-1.91
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.27
LogP ≤ 5-1.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,2-diphenylethyl (2S,3S)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10139841
3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 118514480
(2S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67172806
(2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 121225281
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 134265080
(2S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-yl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 154268330
3-methyl-7-oxo-4-sulfanyl-3-(triazol-1-ylmethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 141440115
(2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70374910
CID 175826025
CID 175826025
(2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 155186069
1-[4-(triazol-1-yl)butyl]triazole
CID 90925029
2-hydroxy-3-(triazol-1-yl)propanoic acid
CID 84650508

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 135033444) is (2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is O=C(O)[C@H]1[C@H](Cn2ccnn2)S(=O)(=O)[C@@H]2CC(=O)N21.
What is the InChIKey of (2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is BLJKCNAXPKAQET-UIISKDMLSA-N. The full InChI is InChI=1S/C9H10N4O5S/c14-6-3-7-13(6)8(9(15)16)5(19(7,17)18)4-12-2-1-10-11-12/h1-2,5,7-8H,3-4H2,(H,15,16)/t5-,7+,8+/m0/s1.
What are the key properties of (2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 286.27 g/mol, XLogP of -1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 135033444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).