lithium 4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzoate

C9H6LiN3O3 — CID 137245235

IUPAClithium 4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzoate
SMILESO=C([O-])c1ccc(-c2n[nH]c(=O)[nH]2)cc1.[Li+]
InChIInChI=1S/C9H7N3O3.Li/c13-8(14)6-3-1-5(2-4-6)7-10-9(15)12-11-7;/h1-4H,(H,13,14)(H2,10,11,12,15);/q;+1/p-1
InChIKeyBDQVKTXHLXDGPT-UHFFFAOYSA-M
MW211.11 g/mol
LogP-3.87
Rot. Bonds2

About lithium 4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzoate

lithium 4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzoate (PubChem CID 137245235) has the molecular formula C9H6LiN3O3 and a molecular weight of 211.11 g/mol. Its IUPAC name is lithium 4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzoate.

Molecular Properties

Compound Namelithium 4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzoate
PubChem CID137245235
Molecular FormulaC9H6LiN3O3
Molecular Weight211.11 g/mol
Exact Mass211.06
IUPAC Namelithium 4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzoate
SMILESO=C([O-])c1ccc(-c2n[nH]c(=O)[nH]2)cc1.[Li+]
InChIInChI=1S/C9H7N3O3.Li/c13-8(14)6-3-1-5(2-4-6)7-10-9(15)12-11-7;/h1-4H,(H,13,14)(H2,10,11,12,15);/q;+1/p-1
InChIKeyBDQVKTXHLXDGPT-UHFFFAOYSA-M
XLogP-3.87
TPSA101.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.11
LogP ≤ 5-3.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of lithium 4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzoate?
The IUPAC name of lithium 4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzoate (CID 137245235) is lithium 4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzoate.
What is the SMILES notation for lithium 4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzoate?
The canonical SMILES for lithium 4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzoate is O=C([O-])c1ccc(-c2n[nH]c(=O)[nH]2)cc1.[Li+].
What is the InChIKey of lithium 4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzoate?
The InChIKey is BDQVKTXHLXDGPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7N3O3.Li/c13-8(14)6-3-1-5(2-4-6)7-10-9(15)12-11-7;/h1-4H,(H,13,14)(H2,10,11,12,15);/q;+1/p-1.
What are the key properties of lithium 4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzoate?
lithium 4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzoate has a molecular weight of 211.11 g/mol, XLogP of -3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)benzoate is sourced from PubChem (CID 137245235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).