benzene-1,2-diamine;1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid

C12H22N6O4S — CID 159346773

IUPACbenzene-1,2-diamine;1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid
SMILESCC(C)n1ncc(N)c1N.Nc1ccccc1N.O=S(=O)(O)O
InChIInChI=1S/C6H12N4.C6H8N2.H2O4S/c1-4(2)10-6(8)5(7)3-9-10;7-5-3-1-2-4-6(5)8;1-5(2,3)4/h3-4H,7-8H2,1-2H3;1-4H,7-8H2;(H2,1,2,3,4)
InChIKeyLGVAKCGZSYRBQF-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.83
Rot. Bonds1

About benzene-1,2-diamine;1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid

benzene-1,2-diamine;1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid (PubChem CID 159346773) has the molecular formula C12H22N6O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is benzene-1,2-diamine;1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid.

Molecular Properties

Compound Namebenzene-1,2-diamine;1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid
PubChem CID159346773
Molecular FormulaC12H22N6O4S
Molecular Weight346.41 g/mol
Exact Mass346.14
IUPAC Namebenzene-1,2-diamine;1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid
SMILESCC(C)n1ncc(N)c1N.Nc1ccccc1N.O=S(=O)(O)O
InChIInChI=1S/C6H12N4.C6H8N2.H2O4S/c1-4(2)10-6(8)5(7)3-9-10;7-5-3-1-2-4-6(5)8;1-5(2,3)4/h3-4H,7-8H2,1-2H3;1-4H,7-8H2;(H2,1,2,3,4)
InChIKeyLGVAKCGZSYRBQF-UHFFFAOYSA-N
XLogP0.83
TPSA196.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.41
LogP ≤ 50.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid?
The IUPAC name of benzene-1,2-diamine;1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid (CID 159346773) is benzene-1,2-diamine;1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid.
What is the SMILES notation for benzene-1,2-diamine;1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid?
The canonical SMILES for benzene-1,2-diamine;1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid is CC(C)n1ncc(N)c1N.Nc1ccccc1N.O=S(=O)(O)O.
What is the InChIKey of benzene-1,2-diamine;1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid?
The InChIKey is LGVAKCGZSYRBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4.C6H8N2.H2O4S/c1-4(2)10-6(8)5(7)3-9-10;7-5-3-1-2-4-6(5)8;1-5(2,3)4/h3-4H,7-8H2,1-2H3;1-4H,7-8H2;(H2,1,2,3,4).
What are the key properties of benzene-1,2-diamine;1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid?
benzene-1,2-diamine;1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid has a molecular weight of 346.41 g/mol, XLogP of 0.83, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;1-propan-2-ylpyrazole-4,5-diamine;sulfuric acid is sourced from PubChem (CID 159346773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).