[1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid

C9H7Cl2N3O3S — CID 146424923

IUPAC[1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid
SMILESO=S(=O)(O)Cc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C9H7Cl2N3O3S/c10-8-2-1-7(3-9(8)11)14-4-6(12-13-14)5-18(15,16)17/h1-4H,5H2,(H,15,16,17)
InChIKeyACIXKSZDQSEPFN-UHFFFAOYSA-N
MW308.15 g/mol
LogP1.96
Rot. Bonds3

About [1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid

[1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid (PubChem CID 146424923) has the molecular formula C9H7Cl2N3O3S and a molecular weight of 308.15 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid
PubChem CID146424923
Molecular FormulaC9H7Cl2N3O3S
Molecular Weight308.15 g/mol
Exact Mass306.96
IUPAC Name[1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid
SMILESO=S(=O)(O)Cc1cn(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C9H7Cl2N3O3S/c10-8-2-1-7(3-9(8)11)14-4-6(12-13-14)5-18(15,16)17/h1-4H,5H2,(H,15,16,17)
InChIKeyACIXKSZDQSEPFN-UHFFFAOYSA-N
XLogP1.96
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid?
The IUPAC name of [1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid (CID 146424923) is [1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid.
What is the SMILES notation for [1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid?
The canonical SMILES for [1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid is O=S(=O)(O)Cc1cn(-c2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of [1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid?
The InChIKey is ACIXKSZDQSEPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3O3S/c10-8-2-1-7(3-9(8)11)14-4-6(12-13-14)5-18(15,16)17/h1-4H,5H2,(H,15,16,17).
What are the key properties of [1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid?
[1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid has a molecular weight of 308.15 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)triazol-4-yl]methanesulfonic acid is sourced from PubChem (CID 146424923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).