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

C4H4N3NaO2 — CID 162787523

IUPACsodium 1-methyl-1,2,4-triazole-3-carboxylate
SMILESCn1cnc(C(=O)[O-])n1.[Na+]
InChIInChI=1S/C4H5N3O2.Na/c1-7-2-5-3(6-7)4(8)9;/h2H,1H3,(H,8,9);/q;+1/p-1
InChIKeyAAXKXYYCDMYAIT-UHFFFAOYSA-M
MW149.09 g/mol
LogP-4.82
Rot. Bonds1

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

sodium 1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 162787523) has the molecular formula C4H4N3NaO2 and a molecular weight of 149.09 g/mol. Its IUPAC name is sodium 1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namesodium 1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID162787523
Molecular FormulaC4H4N3NaO2
Molecular Weight149.09 g/mol
Exact Mass149.02
IUPAC Namesodium 1-methyl-1,2,4-triazole-3-carboxylate
SMILESCn1cnc(C(=O)[O-])n1.[Na+]
InChIInChI=1S/C4H5N3O2.Na/c1-7-2-5-3(6-7)4(8)9;/h2H,1H3,(H,8,9);/q;+1/p-1
InChIKeyAAXKXYYCDMYAIT-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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Related Compounds

ethyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568520
1-methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 21981802
Methyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 13568519
Methyl 1-methyl-1H-[1,2,4]triazole-3-carboxylate
CID 19778899
sodium 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 126809423
lithium dimethyl-1H-1,2,4-triazole-5-carboxylate
CID 137952283
lithium(1+) dimethyl-1H-1,2,4-triazole-3-carboxylate
CID 137952335
methyl 4-methyl-4H-1,2,4-triazole-3-carboxylate
CID 12888436
4-Methyl-4H-1,2,4-triazole-3-carboxylic acid
CID 54512152
2-(3-cyano-1H-1,2,4-triazol-1-yl)acetic acid
CID 60710203
methyl 3-bromo-1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 74890140
methyl 1-(2-hydroxyethyl)-1H-1,2,4-triazole-3-carboxylate
CID 78955701

Frequently Asked Questions

What is the IUPAC name of sodium 1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of sodium 1-methyl-1,2,4-triazole-3-carboxylate (CID 162787523) is sodium 1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for sodium 1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for sodium 1-methyl-1,2,4-triazole-3-carboxylate is Cn1cnc(C(=O)[O-])n1.[Na+].
What is the InChIKey of sodium 1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is AAXKXYYCDMYAIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5N3O2.Na/c1-7-2-5-3(6-7)4(8)9;/h2H,1H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 1-methyl-1,2,4-triazole-3-carboxylate?
sodium 1-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 1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 162787523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).