sodium 2-methyl-1,2,4-triazole-3-carboxylate

C4H4N3NaO2 — CID 126809423

IUPACsodium 2-methyl-1,2,4-triazole-3-carboxylate
SMILESCn1ncnc1C(=O)[O-].[Na+]
InChIInChI=1S/C4H5N3O2.Na/c1-7-3(4(8)9)5-2-6-7;/h2H,1H3,(H,8,9);/q;+1/p-1
InChIKeyDWRAWIYEXUIFMJ-UHFFFAOYSA-M
MW149.09 g/mol
LogP-4.82
Rot. Bonds1

About sodium 2-methyl-1,2,4-triazole-3-carboxylate

sodium 2-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 126809423) has the molecular formula C4H4N3NaO2 and a molecular weight of 149.09 g/mol. Its IUPAC name is sodium 2-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namesodium 2-methyl-1,2,4-triazole-3-carboxylate
PubChem CID126809423
Molecular FormulaC4H4N3NaO2
Molecular Weight149.09 g/mol
Exact Mass149.02
IUPAC Namesodium 2-methyl-1,2,4-triazole-3-carboxylate
SMILESCn1ncnc1C(=O)[O-].[Na+]
InChIInChI=1S/C4H5N3O2.Na/c1-7-3(4(8)9)5-2-6-7;/h2H,1H3,(H,8,9);/q;+1/p-1
InChIKeyDWRAWIYEXUIFMJ-UHFFFAOYSA-M
XLogP-4.82
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.09
LogP ≤ 5-4.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of sodium 2-methyl-1,2,4-triazole-3-carboxylate (CID 126809423) is sodium 2-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for sodium 2-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for sodium 2-methyl-1,2,4-triazole-3-carboxylate is Cn1ncnc1C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is DWRAWIYEXUIFMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5N3O2.Na/c1-7-3(4(8)9)5-2-6-7;/h2H,1H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 2-methyl-1,2,4-triazole-3-carboxylate?
sodium 2-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 149.09 g/mol, XLogP of -4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 126809423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).