3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C11H12N4O5S — CID 57159141

IUPAC3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(Cn2cc(C(=O)O)nn2)SC2CC(=O)N2C1C(=O)O
InChIInChI=1S/C11H12N4O5S/c1-11(4-14-3-5(9(17)18)12-13-14)8(10(19)20)15-6(16)2-7(15)21-11/h3,7-8H,2,4H2,1H3,(H,17,18)(H,19,20)
InChIKeyZMLMROPDXZVDFA-UHFFFAOYSA-N
MW312.31 g/mol
LogP-0.51
Rot. Bonds4

About 3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57159141) has the molecular formula C11H12N4O5S and a molecular weight of 312.31 g/mol. Its IUPAC name is 3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID57159141
Molecular FormulaC11H12N4O5S
Molecular Weight312.31 g/mol
Exact Mass312.05
IUPAC Name3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(Cn2cc(C(=O)O)nn2)SC2CC(=O)N2C1C(=O)O
InChIInChI=1S/C11H12N4O5S/c1-11(4-14-3-5(9(17)18)12-13-14)8(10(19)20)15-6(16)2-7(15)21-11/h3,7-8H,2,4H2,1H3,(H,17,18)(H,19,20)
InChIKeyZMLMROPDXZVDFA-UHFFFAOYSA-N
XLogP-0.51
TPSA125.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57159141) is 3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(Cn2cc(C(=O)O)nn2)SC2CC(=O)N2C1C(=O)O.
What is the InChIKey of 3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ZMLMROPDXZVDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5S/c1-11(4-14-3-5(9(17)18)12-13-14)8(10(19)20)15-6(16)2-7(15)21-11/h3,7-8H,2,4H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 312.31 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57159141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).