N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine

C12H13ClN6OS — CID 66207332

IUPACN-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(-c2c(Cl)ccc3nsnc23)nn1
InChIInChI=1S/C12H13ClN6OS/c1-20-5-4-14-6-8-7-19(18-15-8)12-9(13)2-3-10-11(12)17-21-16-10/h2-3,7,14H,4-6H2,1H3
InChIKeyJDKMFSQWESJTTD-UHFFFAOYSA-N
MW324.80 g/mol
LogP1.66
Rot. Bonds6

About N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66207332) has the molecular formula C12H13ClN6OS and a molecular weight of 324.80 g/mol. Its IUPAC name is N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66207332
Molecular FormulaC12H13ClN6OS
Molecular Weight324.80 g/mol
Exact Mass324.06
IUPAC NameN-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(-c2c(Cl)ccc3nsnc23)nn1
InChIInChI=1S/C12H13ClN6OS/c1-20-5-4-14-6-8-7-19(18-15-8)12-9(13)2-3-10-11(12)17-21-16-10/h2-3,7,14H,4-6H2,1H3
InChIKeyJDKMFSQWESJTTD-UHFFFAOYSA-N
XLogP1.66
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.80
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine (CID 66207332) is N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(-c2c(Cl)ccc3nsnc23)nn1.
What is the InChIKey of N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is JDKMFSQWESJTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6OS/c1-20-5-4-14-6-8-7-19(18-15-8)12-9(13)2-3-10-11(12)17-21-16-10/h2-3,7,14H,4-6H2,1H3.
What are the key properties of N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 324.80 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-chloro-2,1,3-benzothiadiazol-4-yl)triazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66207332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).