3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile

C10H9ClN4S — CID 65476242

IUPAC3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile
SMILESCC(CC#N)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C10H9ClN4S/c1-6(4-5-12)13-9-7(11)2-3-8-10(9)15-16-14-8/h2-3,6,13H,4H2,1H3
InChIKeyLXCYHBCPEVZMMF-UHFFFAOYSA-N
MW252.73 g/mol
LogP3.06
Rot. Bonds3

About 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile

3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile (PubChem CID 65476242) has the molecular formula C10H9ClN4S and a molecular weight of 252.73 g/mol. Its IUPAC name is 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile.

Molecular Properties

Compound Name3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile
PubChem CID65476242
Molecular FormulaC10H9ClN4S
Molecular Weight252.73 g/mol
Exact Mass252.02
IUPAC Name3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile
SMILESCC(CC#N)Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C10H9ClN4S/c1-6(4-5-12)13-9-7(11)2-3-8-10(9)15-16-14-8/h2-3,6,13H,4H2,1H3
InChIKeyLXCYHBCPEVZMMF-UHFFFAOYSA-N
XLogP3.06
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.73
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)propane-1,2-diamine
CID 103390190
5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine
CID 65473847
1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol
CID 114249504
5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine
CID 83156138
4-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]ethyl]benzene-1,3-diol
CID 65473266
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-methylpropanamide
CID 17335846
5-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
CID 65474428
2-[1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]propyl]phenol
CID 65475422
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-pentan-2-ylacetamide
CID 65474687
5-chloro-N-(2-methoxy-1-phenylethyl)-2,1,3-benzothiadiazol-4-amine
CID 103464333
3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamoylamino]butanoic acid
CID 65451539
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile?
The IUPAC name of 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile (CID 65476242) is 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile.
What is the SMILES notation for 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile?
The canonical SMILES for 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile is CC(CC#N)Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile?
The InChIKey is LXCYHBCPEVZMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4S/c1-6(4-5-12)13-9-7(11)2-3-8-10(9)15-16-14-8/h2-3,6,13H,4H2,1H3.
What are the key properties of 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile?
3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile has a molecular weight of 252.73 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]butanenitrile is sourced from PubChem (CID 65476242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).