3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C10H13N4O5S+ — CID 118514480

IUPAC3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[n+]1ccn(CC2C(C(=O)O)N3C(=O)CC3S2(=O)=O)n1
InChIInChI=1S/C10H12N4O5S/c1-12-2-3-13(11-12)5-6-9(10(16)17)14-7(15)4-8(14)20(6,18)19/h2-3,6,8-9H,4-5H2,1H3/p+1
InChIKeyBXIMXCDZVVNOAL-UHFFFAOYSA-O
MW301.30 g/mol
LogP-2.48
Rot. Bonds3

About 3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 118514480) has the molecular formula C10H13N4O5S+ and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID118514480
Molecular FormulaC10H13N4O5S+
Molecular Weight301.30 g/mol
Exact Mass301.06
IUPAC Name3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[n+]1ccn(CC2C(C(=O)O)N3C(=O)CC3S2(=O)=O)n1
InChIInChI=1S/C10H12N4O5S/c1-12-2-3-13(11-12)5-6-9(10(16)17)14-7(15)4-8(14)20(6,18)19/h2-3,6,8-9H,4-5H2,1H3/p+1
InChIKeyBXIMXCDZVVNOAL-UHFFFAOYSA-O
XLogP-2.48
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-2.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 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) is 3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[n+]1ccn(CC2C(C(=O)O)N3C(=O)CC3S2(=O)=O)n1.
What is the InChIKey of 3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is BXIMXCDZVVNOAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N4O5S/c1-12-2-3-13(11-12)5-6-9(10(16)17)14-7(15)4-8(14)20(6,18)19/h2-3,6,8-9H,4-5H2,1H3/p+1.
What are the key properties of 3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of -2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 118514480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).