bis(bis(2H-triazol-4-yl) benzene-1,4-dicarboxylate);sulfuric acid

C24H18N12O12S — CID 175137666

IUPACbis(bis(2H-triazol-4-yl) benzene-1,4-dicarboxylate);sulfuric acid
SMILESO=C(Oc1cn[nH]n1)c1ccc(C(=O)Oc2cn[nH]n2)cc1.O=C(Oc1cn[nH]n1)c1ccc(C(=O)Oc2cn[nH]n2)cc1.O=S(=O)(O)O
InChIInChI=1S/2C12H8N6O4.H2O4S/c2*19-11(21-9-5-13-17-15-9)7-1-2-8(4-3-7)12(20)22-10-6-14-18-16-10;1-5(2,3)4/h2*1-6H,(H,13,15,17)(H,14,16,18);(H2,1,2,3,4)
InChIKeyKWYGTTDQHTUXIR-UHFFFAOYSA-N
MW698.55 g/mol
LogP0.07
Rot. Bonds8

About bis(bis(2H-triazol-4-yl) benzene-1,4-dicarboxylate);sulfuric acid

bis(bis(2H-triazol-4-yl) benzene-1,4-dicarboxylate);sulfuric acid (PubChem CID 175137666) has the molecular formula C24H18N12O12S and a molecular weight of 698.55 g/mol. Its IUPAC name is bis(bis(2H-triazol-4-yl) benzene-1,4-dicarboxylate);sulfuric acid.

Molecular Properties

Compound Namebis(bis(2H-triazol-4-yl) benzene-1,4-dicarboxylate);sulfuric acid
PubChem CID175137666
Molecular FormulaC24H18N12O12S
Molecular Weight698.55 g/mol
Exact Mass698.09
IUPAC Namebis(bis(2H-triazol-4-yl) benzene-1,4-dicarboxylate);sulfuric acid
SMILESO=C(Oc1cn[nH]n1)c1ccc(C(=O)Oc2cn[nH]n2)cc1.O=C(Oc1cn[nH]n1)c1ccc(C(=O)Oc2cn[nH]n2)cc1.O=S(=O)(O)O
InChIInChI=1S/2C12H8N6O4.H2O4S/c2*19-11(21-9-5-13-17-15-9)7-1-2-8(4-3-7)12(20)22-10-6-14-18-16-10;1-5(2,3)4/h2*1-6H,(H,13,15,17)(H,14,16,18);(H2,1,2,3,4)
InChIKeyKWYGTTDQHTUXIR-UHFFFAOYSA-N
XLogP0.07
TPSA346.08 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.55
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid
CID 175137667
bis(2H-triazol-4-yl) benzene-1,2-dicarboxylate
CID 90117832
2H-triazol-4-yl 3-aminobenzoate
CID 175051279
2H-triazol-4-yl 2,2-dimethylbutanoate
CID 134264981
2H-triazol-4-yl hypochlorite
CID 175307130
azanium 2H-triazol-4-yl sulfate
CID 141437240
diphenyl 5-(2H-triazol-4-yl)benzene-1,3-dicarboxylate
CID 175158628
nickel;2H-triazol-4-yl nitrate
CID 174841028
bis(oxadiazol-4-yl) benzene-1,4-dicarboxylate
CID 175129237
europium;2H-triazol-4-yl formate
CID 175033072
4-[(4-ethylsulfonylphenyl)methoxy]-2H-triazole
CID 161324627
dimethyl 2-(2H-triazol-4-yl)benzene-1,4-dicarboxylate
CID 175295146

Frequently Asked Questions

What is the IUPAC name of bis(bis(2H-triazol-4-yl) benzene-1,4-dicarboxylate);sulfuric acid?
The IUPAC name of bis(bis(2H-triazol-4-yl) benzene-1,4-dicarboxylate);sulfuric acid (CID 175137666) is bis(bis(2H-triazol-4-yl) benzene-1,4-dicarboxylate);sulfuric acid.
What is the SMILES notation for bis(bis(2H-triazol-4-yl) benzene-1,4-dicarboxylate);sulfuric acid?
The canonical SMILES for bis(bis(2H-triazol-4-yl) benzene-1,4-dicarboxylate);sulfuric acid is O=C(Oc1cn[nH]n1)c1ccc(C(=O)Oc2cn[nH]n2)cc1.O=C(Oc1cn[nH]n1)c1ccc(C(=O)Oc2cn[nH]n2)cc1.O=S(=O)(O)O.
What is the InChIKey of bis(bis(2H-triazol-4-yl) benzene-1,4-dicarboxylate);sulfuric acid?
The InChIKey is KWYGTTDQHTUXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N6O4.H2O4S/c2*19-11(21-9-5-13-17-15-9)7-1-2-8(4-3-7)12(20)22-10-6-14-18-16-10;1-5(2,3)4/h2*1-6H,(H,13,15,17)(H,14,16,18);(H2,1,2,3,4).
What are the key properties of bis(bis(2H-triazol-4-yl) benzene-1,4-dicarboxylate);sulfuric acid?
bis(bis(2H-triazol-4-yl) benzene-1,4-dicarboxylate);sulfuric acid has a molecular weight of 698.55 g/mol, XLogP of 0.07, 8 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(2H-triazol-4-yl) benzene-1,4-dicarboxylate);sulfuric acid is sourced from PubChem (CID 175137666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).