1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid

C11H14N4O5S — CID 88503223

IUPAC1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1.O=[N+]([O-])n1ccnn1
InChIInChI=1S/C9H12O3S.C2H2N4O2/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;7-6(8)5-2-1-3-4-5/h4-5H,1-3H3,(H,10,11,12);1-2H
InChIKeyVHZPJERWXXKOSK-UHFFFAOYSA-N
MW314.32 g/mol
LogP1.18
Rot. Bonds2

About 1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid

1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid (PubChem CID 88503223) has the molecular formula C11H14N4O5S and a molecular weight of 314.32 g/mol. Its IUPAC name is 1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid
PubChem CID88503223
Molecular FormulaC11H14N4O5S
Molecular Weight314.32 g/mol
Exact Mass314.07
IUPAC Name1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1.O=[N+]([O-])n1ccnn1
InChIInChI=1S/C9H12O3S.C2H2N4O2/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;7-6(8)5-2-1-3-4-5/h4-5H,1-3H3,(H,10,11,12);1-2H
InChIKeyVHZPJERWXXKOSK-UHFFFAOYSA-N
XLogP1.18
TPSA128.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-nitrobenzenesulfonic acid;2,4,6-trimethylbenzenesulfonic acid
CID 158942714
imidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid
CID 119056925
3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
CID 175135698
2,4,6-trimethylbenzene-1,3-disulfonic acid
CID 14040846
3-nitro-1-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole
CID 716901
trihydroxy-(2,4,6-trimethylphenyl)-λ4-sulfane
CID 90820463
4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
CID 175096770
3,5-dibromo-2H-pyridin-1-amine;2,4,6-trimethylbenzenesulfonic acid
CID 175154402
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;2,4,6-trimethylbenzenesulfonic acid
CID 175504183
1-methyl-2-(2,4,6-trimethylphenyl)sulfonylimidazole
CID 70402886
pyridin-4-yl-(2,4,6-trimethylphenyl)sulfonylazanide
CID 4743591
3-methyl-1-(2,4,6-trimethylphenyl)sulfonylpyrazole
CID 976679

Frequently Asked Questions

What is the IUPAC name of 1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid?
The IUPAC name of 1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid (CID 88503223) is 1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid.
What is the SMILES notation for 1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid?
The canonical SMILES for 1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid is Cc1cc(C)c(S(=O)(=O)O)c(C)c1.O=[N+]([O-])n1ccnn1.
What is the InChIKey of 1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid?
The InChIKey is VHZPJERWXXKOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.C2H2N4O2/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;7-6(8)5-2-1-3-4-5/h4-5H,1-3H3,(H,10,11,12);1-2H.
What are the key properties of 1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid?
1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid has a molecular weight of 314.32 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid is sourced from PubChem (CID 88503223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).