bis(5-methyl-2H-benzotriazole);sulfate

C14H14N6O4S-2 — CID 21118102

IUPACbis(5-methyl-2H-benzotriazole);sulfate
SMILESCc1ccc2n[nH]nc2c1.Cc1ccc2n[nH]nc2c1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C7H7N3.H2O4S/c2*1-5-2-3-6-7(4-5)9-10-8-6;1-5(2,3)4/h2*2-4H,1H3,(H,8,9,10);(H2,1,2,3,4)/p-2
InChIKeyJHIBBNOMBJPZGC-UHFFFAOYSA-L
MW362.37 g/mol
LogP1.19
Rot. Bonds

About bis(5-methyl-2H-benzotriazole);sulfate

bis(5-methyl-2H-benzotriazole);sulfate (PubChem CID 21118102) has the molecular formula C14H14N6O4S-2 and a molecular weight of 362.37 g/mol. Its IUPAC name is bis(5-methyl-2H-benzotriazole);sulfate.

Molecular Properties

Compound Namebis(5-methyl-2H-benzotriazole);sulfate
PubChem CID21118102
Molecular FormulaC14H14N6O4S-2
Molecular Weight362.37 g/mol
Exact Mass362.08
IUPAC Namebis(5-methyl-2H-benzotriazole);sulfate
SMILESCc1ccc2n[nH]nc2c1.Cc1ccc2n[nH]nc2c1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C7H7N3.H2O4S/c2*1-5-2-3-6-7(4-5)9-10-8-6;1-5(2,3)4/h2*2-4H,1H3,(H,8,9,10);(H2,1,2,3,4)/p-2
InChIKeyJHIBBNOMBJPZGC-UHFFFAOYSA-L
XLogP1.19
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2H-benzotriazole);sulfate?
The IUPAC name of bis(5-methyl-2H-benzotriazole);sulfate (CID 21118102) is bis(5-methyl-2H-benzotriazole);sulfate.
What is the SMILES notation for bis(5-methyl-2H-benzotriazole);sulfate?
The canonical SMILES for bis(5-methyl-2H-benzotriazole);sulfate is Cc1ccc2n[nH]nc2c1.Cc1ccc2n[nH]nc2c1.O=S(=O)([O-])[O-].
What is the InChIKey of bis(5-methyl-2H-benzotriazole);sulfate?
The InChIKey is JHIBBNOMBJPZGC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H7N3.H2O4S/c2*1-5-2-3-6-7(4-5)9-10-8-6;1-5(2,3)4/h2*2-4H,1H3,(H,8,9,10);(H2,1,2,3,4)/p-2.
What are the key properties of bis(5-methyl-2H-benzotriazole);sulfate?
bis(5-methyl-2H-benzotriazole);sulfate has a molecular weight of 362.37 g/mol, XLogP of 1.19, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-2H-benzotriazole);sulfate is sourced from PubChem (CID 21118102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).