5-chloro-2,1,3-benzothiadiazol-4-amine

C6H4ClN3S — CID 771620

IUPAC5-chloro-2,1,3-benzothiadiazol-4-amine
SMILESNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C6H4ClN3S/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,8H2
InChIKeyMURNIACGGUSMAP-UHFFFAOYSA-N
MW185.64 g/mol
LogP1.93
Rot. Bonds

About 5-chloro-2,1,3-benzothiadiazol-4-amine

5-chloro-2,1,3-benzothiadiazol-4-amine (PubChem CID 771620) has the molecular formula C6H4ClN3S and a molecular weight of 185.64 g/mol. Its IUPAC name is 5-chloro-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-2,1,3-benzothiadiazol-4-amine
PubChem CID771620
Molecular FormulaC6H4ClN3S
Molecular Weight185.64 g/mol
Exact Mass184.98
IUPAC Name5-chloro-2,1,3-benzothiadiazol-4-amine
SMILESNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C6H4ClN3S/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,8H2
InChIKeyMURNIACGGUSMAP-UHFFFAOYSA-N
XLogP1.93
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.64
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-2,1,3-benzothiadiazol-4-amine (CID 771620) is 5-chloro-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-2,1,3-benzothiadiazol-4-amine is Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of 5-chloro-2,1,3-benzothiadiazol-4-amine?
The InChIKey is MURNIACGGUSMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3S/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,8H2.
What are the key properties of 5-chloro-2,1,3-benzothiadiazol-4-amine?
5-chloro-2,1,3-benzothiadiazol-4-amine has a molecular weight of 185.64 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 771620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).