sodium 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate

C10H8N3NaO2 — CID 91647796

IUPACsodium 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate
SMILESCn1nc(-c2ccccc2)nc1C(=O)[O-].[Na+]
InChIInChI=1S/C10H9N3O2.Na/c1-13-9(10(14)15)11-8(12-13)7-5-3-2-4-6-7;/h2-6H,1H3,(H,14,15);/q;+1/p-1
InChIKeyMZDGEPUYPLILQO-UHFFFAOYSA-M
MW225.18 g/mol
LogP-3.15
Rot. Bonds2

About sodium 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate

sodium 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate (PubChem CID 91647796) has the molecular formula C10H8N3NaO2 and a molecular weight of 225.18 g/mol. Its IUPAC name is sodium 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namesodium 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate
PubChem CID91647796
Molecular FormulaC10H8N3NaO2
Molecular Weight225.18 g/mol
Exact Mass225.05
IUPAC Namesodium 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate
SMILESCn1nc(-c2ccccc2)nc1C(=O)[O-].[Na+]
InChIInChI=1S/C10H9N3O2.Na/c1-13-9(10(14)15)11-8(12-13)7-5-3-2-4-6-7;/h2-6H,1H3,(H,14,15);/q;+1/p-1
InChIKeyMZDGEPUYPLILQO-UHFFFAOYSA-M
XLogP-3.15
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 5-3.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of sodium 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate (CID 91647796) is sodium 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for sodium 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for sodium 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate is Cn1nc(-c2ccccc2)nc1C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is MZDGEPUYPLILQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9N3O2.Na/c1-13-9(10(14)15)11-8(12-13)7-5-3-2-4-6-7;/h2-6H,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate?
sodium 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 225.18 g/mol, XLogP of -3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-5-phenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 91647796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).