1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]propan-1-amine

C11H11ClN6S — CID 106227182

IUPAC1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(-c2c(Cl)ccc3nsnc23)nn1
InChIInChI=1S/C11H11ClN6S/c1-2-7(13)9-5-18(17-14-9)11-6(12)3-4-8-10(11)16-19-15-8/h3-5,7H,2,13H2,1H3
InChIKeyQGMRBYAFUWNUSB-UHFFFAOYSA-N
MW294.77 g/mol
LogP2.34
Rot. Bonds3

About 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]propan-1-amine

1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]propan-1-amine (PubChem CID 106227182) has the molecular formula C11H11ClN6S and a molecular weight of 294.77 g/mol. Its IUPAC name is 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]propan-1-amine
PubChem CID106227182
Molecular FormulaC11H11ClN6S
Molecular Weight294.77 g/mol
Exact Mass294.05
IUPAC Name1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(-c2c(Cl)ccc3nsnc23)nn1
InChIInChI=1S/C11H11ClN6S/c1-2-7(13)9-5-18(17-14-9)11-6(12)3-4-8-10(11)16-19-15-8/h3-5,7H,2,13H2,1H3
InChIKeyQGMRBYAFUWNUSB-UHFFFAOYSA-N
XLogP2.34
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.77
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine
CID 66207333
1-[1-(2,4,5-trichlorophenyl)triazol-4-yl]propan-1-amine
CID 106226938
1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine
CID 106226670
N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207332
1-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]propan-1-amine
CID 106226838
1-[1-(4-ethylphenyl)triazol-4-yl]propan-1-amine
CID 114160847
1-[1-(3-methylphenyl)triazol-4-yl]propan-1-amine
CID 106226775
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-cyclopropyltriazol-4-amine
CID 79508205
(1S)-1-(1-methyltriazol-4-yl)propan-1-amine;hydrochloride
CID 155858601
1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106227425
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
1-[1-(2-bromo-5-methoxyphenyl)triazol-4-yl]propan-1-amine
CID 106227192

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]propan-1-amine (CID 106227182) is 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]propan-1-amine is CCC(N)c1cn(-c2c(Cl)ccc3nsnc23)nn1.
What is the InChIKey of 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]propan-1-amine?
The InChIKey is QGMRBYAFUWNUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN6S/c1-2-7(13)9-5-18(17-14-9)11-6(12)3-4-8-10(11)16-19-15-8/h3-5,7H,2,13H2,1H3.
What are the key properties of 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]propan-1-amine?
1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]propan-1-amine has a molecular weight of 294.77 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106227182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).