3-methyl-7-oxo-3-(1,2,4-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C10H12N4O3S — CID 57018308

About 3-methyl-7-oxo-3-(1,2,4-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

3-methyl-7-oxo-3-(1,2,4-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57018308) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is 3-methyl-7-oxo-3-(1,2,4-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-7-oxo-3-(1,2,4-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 57018308
• Molecular Formula: C10H12N4O3S
• Molecular Weight: 268.30 g/mol
• Exact Mass: 268.06
• IUPAC Name: 3-methyl-7-oxo-3-(1,2,4-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(Cn2cncn2)SC2CC(=O)N2C1C(=O)O
• InChI: InChI=1S/C10H12N4O3S/c1-10(3-13-5-11-4-12-13)8(9(16)17)14-6(15)2-7(14)18-10/h4-5,7-8H,2-3H2,1H3,(H,16,17)
• InChIKey: FZBHKLONLUNNCN-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.30
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-oxo-3-(1,2,4-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of 3-methyl-7-oxo-3-(1,2,4-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57018308) is 3-methyl-7-oxo-3-(1,2,4-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for 3-methyl-7-oxo-3-(1,2,4-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for 3-methyl-7-oxo-3-(1,2,4-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(Cn2cncn2)SC2CC(=O)N2C1C(=O)O.

What is the InChIKey of 3-methyl-7-oxo-3-(1,2,4-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is FZBHKLONLUNNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S/c1-10(3-13-5-11-4-12-13)8(9(16)17)14-6(15)2-7(14)18-10/h4-5,7-8H,2-3H2,1H3,(H,16,17).

What are the key properties of 3-methyl-7-oxo-3-(1,2,4-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

3-methyl-7-oxo-3-(1,2,4-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 268.30 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-7-oxo-3-(1,2,4-triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57018308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).