N-[[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine

C12H12Cl2N6S — CID 66206728

IUPACN-[[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2c(Cl)cc(Cl)c3nsnc23)nn1
InChIInChI=1S/C12H12Cl2N6S/c1-2-3-15-5-7-6-20(19-16-7)12-9(14)4-8(13)10-11(12)18-21-17-10/h4,6,15H,2-3,5H2,1H3
InChIKeyRABZQKAKKCTDLF-UHFFFAOYSA-N
MW343.24 g/mol
LogP3.08
Rot. Bonds5

About N-[[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine

N-[[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 66206728) has the molecular formula C12H12Cl2N6S and a molecular weight of 343.24 g/mol. Its IUPAC name is N-[[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine
PubChem CID66206728
Molecular FormulaC12H12Cl2N6S
Molecular Weight343.24 g/mol
Exact Mass342.02
IUPAC NameN-[[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2c(Cl)cc(Cl)c3nsnc23)nn1
InChIInChI=1S/C12H12Cl2N6S/c1-2-3-15-5-7-6-20(19-16-7)12-9(14)4-8(13)10-11(12)18-21-17-10/h4,6,15H,2-3,5H2,1H3
InChIKeyRABZQKAKKCTDLF-UHFFFAOYSA-N
XLogP3.08
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine (CID 66206728) is N-[[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(-c2c(Cl)cc(Cl)c3nsnc23)nn1.
What is the InChIKey of N-[[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is RABZQKAKKCTDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N6S/c1-2-3-15-5-7-6-20(19-16-7)12-9(14)4-8(13)10-11(12)18-21-17-10/h4,6,15H,2-3,5H2,1H3.
What are the key properties of N-[[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine?
N-[[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 343.24 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66206728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).