sodium;methanolate;3-(1,2,4-triazol-4-yl)thiophene-2-carboxylic acid

C8H8N3NaO3S — CID 67624152

IUPACsodium;methanolate;3-(1,2,4-triazol-4-yl)thiophene-2-carboxylic acid
SMILESC[O-].O=C(O)c1sccc1-n1cnnc1.[Na+]
InChIInChI=1S/C7H5N3O2S.CH3O.Na/c11-7(12)6-5(1-2-13-6)10-3-8-9-4-10;1-2;/h1-4H,(H,11,12);1H3;/q;-1;+1
InChIKeyDPOKGNOENMAPIZ-UHFFFAOYSA-N
MW249.23 g/mol
LogP-2.99
Rot. Bonds2

About sodium;methanolate;3-(1,2,4-triazol-4-yl)thiophene-2-carboxylic acid

sodium;methanolate;3-(1,2,4-triazol-4-yl)thiophene-2-carboxylic acid (PubChem CID 67624152) has the molecular formula C8H8N3NaO3S and a molecular weight of 249.23 g/mol. Its IUPAC name is sodium;methanolate;3-(1,2,4-triazol-4-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Namesodium;methanolate;3-(1,2,4-triazol-4-yl)thiophene-2-carboxylic acid
PubChem CID67624152
Molecular FormulaC8H8N3NaO3S
Molecular Weight249.23 g/mol
Exact Mass249.02
IUPAC Namesodium;methanolate;3-(1,2,4-triazol-4-yl)thiophene-2-carboxylic acid
SMILESC[O-].O=C(O)c1sccc1-n1cnnc1.[Na+]
InChIInChI=1S/C7H5N3O2S.CH3O.Na/c11-7(12)6-5(1-2-13-6)10-3-8-9-4-10;1-2;/h1-4H,(H,11,12);1H3;/q;-1;+1
InChIKeyDPOKGNOENMAPIZ-UHFFFAOYSA-N
XLogP-2.99
TPSA91.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 5-2.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium;methanolate;3-(1,2,4-triazol-4-yl)thiophene-2-carboxylic acid?
The IUPAC name of sodium;methanolate;3-(1,2,4-triazol-4-yl)thiophene-2-carboxylic acid (CID 67624152) is sodium;methanolate;3-(1,2,4-triazol-4-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for sodium;methanolate;3-(1,2,4-triazol-4-yl)thiophene-2-carboxylic acid?
The canonical SMILES for sodium;methanolate;3-(1,2,4-triazol-4-yl)thiophene-2-carboxylic acid is C[O-].O=C(O)c1sccc1-n1cnnc1.[Na+].
What is the InChIKey of sodium;methanolate;3-(1,2,4-triazol-4-yl)thiophene-2-carboxylic acid?
The InChIKey is DPOKGNOENMAPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2S.CH3O.Na/c11-7(12)6-5(1-2-13-6)10-3-8-9-4-10;1-2;/h1-4H,(H,11,12);1H3;/q;-1;+1.
What are the key properties of sodium;methanolate;3-(1,2,4-triazol-4-yl)thiophene-2-carboxylic acid?
sodium;methanolate;3-(1,2,4-triazol-4-yl)thiophene-2-carboxylic acid has a molecular weight of 249.23 g/mol, XLogP of -2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methanolate;3-(1,2,4-triazol-4-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 67624152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).