bis(4-methylbenzenesulfonic acid);2-(triazol-1-yl)benzamide

C23H24N4O7S2 — CID 175710477

IUPACbis(4-methylbenzenesulfonic acid);2-(triazol-1-yl)benzamide
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.NC(=O)c1ccccc1-n1ccnn1
InChIInChI=1S/C9H8N4O.2C7H8O3S/c10-9(14)7-3-1-2-4-8(7)13-6-5-11-12-13;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-6H,(H2,10,14);2*2-5H,1H3,(H,8,9,10)
InChIKeySLFCLZRPYIHUQX-UHFFFAOYSA-N
MW532.60 g/mol
LogP2.85
Rot. Bonds4

About bis(4-methylbenzenesulfonic acid);2-(triazol-1-yl)benzamide

bis(4-methylbenzenesulfonic acid);2-(triazol-1-yl)benzamide (PubChem CID 175710477) has the molecular formula C23H24N4O7S2 and a molecular weight of 532.60 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonic acid);2-(triazol-1-yl)benzamide.

Molecular Properties

Compound Namebis(4-methylbenzenesulfonic acid);2-(triazol-1-yl)benzamide
PubChem CID175710477
Molecular FormulaC23H24N4O7S2
Molecular Weight532.60 g/mol
Exact Mass532.11
IUPAC Namebis(4-methylbenzenesulfonic acid);2-(triazol-1-yl)benzamide
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.NC(=O)c1ccccc1-n1ccnn1
InChIInChI=1S/C9H8N4O.2C7H8O3S/c10-9(14)7-3-1-2-4-8(7)13-6-5-11-12-13;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-6H,(H2,10,14);2*2-5H,1H3,(H,8,9,10)
InChIKeySLFCLZRPYIHUQX-UHFFFAOYSA-N
XLogP2.85
TPSA182.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzenesulfonic acid);2-(triazol-1-yl)benzamide?
The IUPAC name of bis(4-methylbenzenesulfonic acid);2-(triazol-1-yl)benzamide (CID 175710477) is bis(4-methylbenzenesulfonic acid);2-(triazol-1-yl)benzamide.
What is the SMILES notation for bis(4-methylbenzenesulfonic acid);2-(triazol-1-yl)benzamide?
The canonical SMILES for bis(4-methylbenzenesulfonic acid);2-(triazol-1-yl)benzamide is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.NC(=O)c1ccccc1-n1ccnn1.
What is the InChIKey of bis(4-methylbenzenesulfonic acid);2-(triazol-1-yl)benzamide?
The InChIKey is SLFCLZRPYIHUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O.2C7H8O3S/c10-9(14)7-3-1-2-4-8(7)13-6-5-11-12-13;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-6H,(H2,10,14);2*2-5H,1H3,(H,8,9,10).
What are the key properties of bis(4-methylbenzenesulfonic acid);2-(triazol-1-yl)benzamide?
bis(4-methylbenzenesulfonic acid);2-(triazol-1-yl)benzamide has a molecular weight of 532.60 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonic acid);2-(triazol-1-yl)benzamide is sourced from PubChem (CID 175710477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).