sodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate

C10H8N3NaO2 — CID 155294546

IUPACsodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate
SMILESO=C([O-])c1n[nH]c(Cc2ccccc2)n1.[Na+]
InChIInChI=1S/C10H9N3O2.Na/c14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,14,15)(H,11,12,13);/q;+1/p-1
InChIKeyLIFGNNIADHGXNK-UHFFFAOYSA-M
MW225.18 g/mol
LogP-3.24
Rot. Bonds3

About sodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate

sodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate (PubChem CID 155294546) has the molecular formula C10H8N3NaO2 and a molecular weight of 225.18 g/mol. Its IUPAC name is sodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namesodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate
PubChem CID155294546
Molecular FormulaC10H8N3NaO2
Molecular Weight225.18 g/mol
Exact Mass225.05
IUPAC Namesodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate
SMILESO=C([O-])c1n[nH]c(Cc2ccccc2)n1.[Na+]
InChIInChI=1S/C10H9N3O2.Na/c14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,14,15)(H,11,12,13);/q;+1/p-1
InChIKeyLIFGNNIADHGXNK-UHFFFAOYSA-M
XLogP-3.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 5-3.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of sodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate (CID 155294546) is sodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for sodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for sodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate is O=C([O-])c1n[nH]c(Cc2ccccc2)n1.[Na+].
What is the InChIKey of sodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is LIFGNNIADHGXNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9N3O2.Na/c14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,14,15)(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate?
sodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 225.18 g/mol, XLogP of -3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 155294546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).