2,1,3-benzothiadiazol-5-ylmethanamine;hydrate;hydrochloride

C7H10ClN3OS — CID 18526449

IUPAC2,1,3-benzothiadiazol-5-ylmethanamine;hydrate;hydrochloride
SMILESCl.NCc1ccc2nsnc2c1.O
InChIInChI=1S/C7H7N3S.ClH.H2O/c8-4-5-1-2-6-7(3-5)10-11-9-6;;/h1-3H,4,8H2;1H;1H2
InChIKeyXSWHKFLUNQBPDO-UHFFFAOYSA-N
MW219.70 g/mol
LogP0.75
Rot. Bonds1

About 2,1,3-benzothiadiazol-5-ylmethanamine;hydrate;hydrochloride

2,1,3-benzothiadiazol-5-ylmethanamine;hydrate;hydrochloride (PubChem CID 18526449) has the molecular formula C7H10ClN3OS and a molecular weight of 219.70 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-ylmethanamine;hydrate;hydrochloride.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-5-ylmethanamine;hydrate;hydrochloride
PubChem CID18526449
Molecular FormulaC7H10ClN3OS
Molecular Weight219.70 g/mol
Exact Mass219.02
IUPAC Name2,1,3-benzothiadiazol-5-ylmethanamine;hydrate;hydrochloride
SMILESCl.NCc1ccc2nsnc2c1.O
InChIInChI=1S/C7H7N3S.ClH.H2O/c8-4-5-1-2-6-7(3-5)10-11-9-6;;/h1-3H,4,8H2;1H;1H2
InChIKeyXSWHKFLUNQBPDO-UHFFFAOYSA-N
XLogP0.75
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.70
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-ylmethanamine;hydrate;hydrochloride?
The IUPAC name of 2,1,3-benzothiadiazol-5-ylmethanamine;hydrate;hydrochloride (CID 18526449) is 2,1,3-benzothiadiazol-5-ylmethanamine;hydrate;hydrochloride.
What is the SMILES notation for 2,1,3-benzothiadiazol-5-ylmethanamine;hydrate;hydrochloride?
The canonical SMILES for 2,1,3-benzothiadiazol-5-ylmethanamine;hydrate;hydrochloride is Cl.NCc1ccc2nsnc2c1.O.
What is the InChIKey of 2,1,3-benzothiadiazol-5-ylmethanamine;hydrate;hydrochloride?
The InChIKey is XSWHKFLUNQBPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3S.ClH.H2O/c8-4-5-1-2-6-7(3-5)10-11-9-6;;/h1-3H,4,8H2;1H;1H2.
What are the key properties of 2,1,3-benzothiadiazol-5-ylmethanamine;hydrate;hydrochloride?
2,1,3-benzothiadiazol-5-ylmethanamine;hydrate;hydrochloride has a molecular weight of 219.70 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-5-ylmethanamine;hydrate;hydrochloride is sourced from PubChem (CID 18526449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).