sodium 2-(2,5-dimethyl-1,2,4-triazol-3-yl)acetate

C6H8N3NaO2 — CID 155973633

IUPACsodium 2-(2,5-dimethyl-1,2,4-triazol-3-yl)acetate
SMILESCc1nc(CC(=O)[O-])n(C)n1.[Na+]
InChIInChI=1S/C6H9N3O2.Na/c1-4-7-5(3-6(10)11)9(2)8-4;/h3H2,1-2H3,(H,10,11);/q;+1/p-1
InChIKeyUWEPRIKQLKYYSD-UHFFFAOYSA-M
MW177.14 g/mol
LogP-4.58
Rot. Bonds2

About sodium 2-(2,5-dimethyl-1,2,4-triazol-3-yl)acetate

sodium 2-(2,5-dimethyl-1,2,4-triazol-3-yl)acetate (PubChem CID 155973633) has the molecular formula C6H8N3NaO2 and a molecular weight of 177.14 g/mol. Its IUPAC name is sodium 2-(2,5-dimethyl-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Namesodium 2-(2,5-dimethyl-1,2,4-triazol-3-yl)acetate
PubChem CID155973633
Molecular FormulaC6H8N3NaO2
Molecular Weight177.14 g/mol
Exact Mass177.05
IUPAC Namesodium 2-(2,5-dimethyl-1,2,4-triazol-3-yl)acetate
SMILESCc1nc(CC(=O)[O-])n(C)n1.[Na+]
InChIInChI=1S/C6H9N3O2.Na/c1-4-7-5(3-6(10)11)9(2)8-4;/h3H2,1-2H3,(H,10,11);/q;+1/p-1
InChIKeyUWEPRIKQLKYYSD-UHFFFAOYSA-M
XLogP-4.58
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.14
LogP ≤ 5-4.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(2,5-dimethyl-1,2,4-triazol-3-yl)acetate?
The IUPAC name of sodium 2-(2,5-dimethyl-1,2,4-triazol-3-yl)acetate (CID 155973633) is sodium 2-(2,5-dimethyl-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for sodium 2-(2,5-dimethyl-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for sodium 2-(2,5-dimethyl-1,2,4-triazol-3-yl)acetate is Cc1nc(CC(=O)[O-])n(C)n1.[Na+].
What is the InChIKey of sodium 2-(2,5-dimethyl-1,2,4-triazol-3-yl)acetate?
The InChIKey is UWEPRIKQLKYYSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9N3O2.Na/c1-4-7-5(3-6(10)11)9(2)8-4;/h3H2,1-2H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 2-(2,5-dimethyl-1,2,4-triazol-3-yl)acetate?
sodium 2-(2,5-dimethyl-1,2,4-triazol-3-yl)acetate has a molecular weight of 177.14 g/mol, XLogP of -4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2,5-dimethyl-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 155973633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).