4-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid

C13H9N5O2S — CID 935833

IUPAC4-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2c(-c3cnccn3)n[nH]c2=S)cc1
InChIInChI=1S/C13H9N5O2S/c19-12(20)8-1-3-9(4-2-8)18-11(16-17-13(18)21)10-7-14-5-6-15-10/h1-7H,(H,17,21)(H,19,20)
InChIKeyJLSYTBJCWRCOBP-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.09
Rot. Bonds3

About 4-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid

4-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid (PubChem CID 935833) has the molecular formula C13H9N5O2S and a molecular weight of 299.32 g/mol. Its IUPAC name is 4-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
PubChem CID935833
Molecular FormulaC13H9N5O2S
Molecular Weight299.32 g/mol
Exact Mass299.05
IUPAC Name4-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2c(-c3cnccn3)n[nH]c2=S)cc1
InChIInChI=1S/C13H9N5O2S/c19-12(20)8-1-3-9(4-2-8)18-11(16-17-13(18)21)10-7-14-5-6-15-10/h1-7H,(H,17,21)(H,19,20)
InChIKeyJLSYTBJCWRCOBP-UHFFFAOYSA-N
XLogP2.09
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(((2-(2-Pyridinylmethylene)hydrazino)carbothioyl)amino)benzoic acid
CID 9562940
3-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
CID 1846091
Cgp-15720
CID 3035698
2-({[3-mercapto-5-(4-pyridinyl)-4H-1,2,4-triazol-4-yl]imino}methyl)benzoic acid
CID 6858899
2-[(1E)-2-(5-(2-pyridyl)-3-sulfanyl(1,2,4-triazol-4-yl))-2-azavinyl]benzoic ac id
CID 24211315
4-[(5-Amino-6-cyanopyrazin-2-yl)methylamino]benzoic acid
CID 854015
2-[4-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]acetic acid
CID 1512059
2-chloro-5-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
CID 1844910
4-[(5-Pyrazin-2-yl-2-thioxo-1,3,4-oxadiazol-3-yl)methylamino]benzoic acid
CID 3005518
4-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]benzoic acid
CID 5464852
4-[[(Z)-1-(2-pyridyl)ethylideneamino]carbamothioylamino]benzoic acid
CID 6183608
4-[(6-Fluoro-3-pyridinyl)methylcarbamothioylamino]benzoic acid
CID 141483538

Frequently Asked Questions

What is the IUPAC name of 4-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid?
The IUPAC name of 4-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid (CID 935833) is 4-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid.
What is the SMILES notation for 4-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid?
The canonical SMILES for 4-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid is O=C(O)c1ccc(-n2c(-c3cnccn3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid?
The InChIKey is JLSYTBJCWRCOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O2S/c19-12(20)8-1-3-9(4-2-8)18-11(16-17-13(18)21)10-7-14-5-6-15-10/h1-7H,(H,17,21)(H,19,20).
What are the key properties of 4-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid?
4-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid has a molecular weight of 299.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyrazin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid is sourced from PubChem (CID 935833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).