sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1,2,4-triazol-4-ylmethyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C18H17N4NaO4 — CID 23686377

About sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1,2,4-triazol-4-ylmethyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1,2,4-triazol-4-ylmethyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23686377) has the molecular formula C18H17N4NaO4 and a molecular weight of 376.35 g/mol. Its IUPAC name is sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1,2,4-triazol-4-ylmethyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1,2,4-triazol-4-ylmethyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23686377
• Molecular Formula: C18H17N4NaO4
• Molecular Weight: 376.35 g/mol
• Exact Mass: 376.11
• IUPAC Name: sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1,2,4-triazol-4-ylmethyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(Cn4cnnc4)cc3)C[C@H]12.[Na+]
• InChI: InChI=1S/C18H18N4O4.Na/c1-10(23)15-14-6-13(16(18(25)26)22(14)17(15)24)12-4-2-11(3-5-12)7-21-8-19-20-9-21;/h2-5,8-10,14-15,23H,6-7H2,1H3,(H,25,26);/q;+1/p-1/t10-,14-,15+;/m1./s1
• InChIKey: HOVMHEMNGRTPHQ-QWIXCXMLSA-M
• XLogP: -3.60
• TPSA: 111.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.35
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1,2,4-triazol-4-ylmethyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1,2,4-triazol-4-ylmethyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23686377) is sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1,2,4-triazol-4-ylmethyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1,2,4-triazol-4-ylmethyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1,2,4-triazol-4-ylmethyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@@H]1C(=O)N2C(C(=O)[O-])=C(c3ccc(Cn4cnnc4)cc3)C[C@H]12.[Na+].

What is the InChIKey of sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1,2,4-triazol-4-ylmethyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is HOVMHEMNGRTPHQ-QWIXCXMLSA-M. The full InChI is InChI=1S/C18H18N4O4.Na/c1-10(23)15-14-6-13(16(18(25)26)22(14)17(15)24)12-4-2-11(3-5-12)7-21-8-19-20-9-21;/h2-5,8-10,14-15,23H,6-7H2,1H3,(H,25,26);/q;+1/p-1/t10-,14-,15+;/m1./s1.

What are the key properties of sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1,2,4-triazol-4-ylmethyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1,2,4-triazol-4-ylmethyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 376.35 g/mol, XLogP of -3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1,2,4-triazol-4-ylmethyl)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23686377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).