1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carbaldehyde

C9H3Cl2N5OS — CID 66213817

IUPAC1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carbaldehyde
SMILESO=Cc1cn(-c2c(Cl)cc(Cl)c3nsnc23)nn1
InChIInChI=1S/C9H3Cl2N5OS/c10-5-1-6(11)9(8-7(5)13-18-14-8)16-2-4(3-17)12-15-16/h1-3H
InChIKeyABNFAWSBIHYRJX-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.39
Rot. Bonds2

About 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carbaldehyde

1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carbaldehyde (PubChem CID 66213817) has the molecular formula C9H3Cl2N5OS and a molecular weight of 300.13 g/mol. Its IUPAC name is 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carbaldehyde
PubChem CID66213817
Molecular FormulaC9H3Cl2N5OS
Molecular Weight300.13 g/mol
Exact Mass298.94
IUPAC Name1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carbaldehyde
SMILESO=Cc1cn(-c2c(Cl)cc(Cl)c3nsnc23)nn1
InChIInChI=1S/C9H3Cl2N5OS/c10-5-1-6(11)9(8-7(5)13-18-14-8)16-2-4(3-17)12-15-16/h1-3H
InChIKeyABNFAWSBIHYRJX-UHFFFAOYSA-N
XLogP2.39
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carbaldehyde?
The IUPAC name of 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carbaldehyde (CID 66213817) is 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carbaldehyde is O=Cc1cn(-c2c(Cl)cc(Cl)c3nsnc23)nn1.
What is the InChIKey of 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carbaldehyde?
The InChIKey is ABNFAWSBIHYRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl2N5OS/c10-5-1-6(11)9(8-7(5)13-18-14-8)16-2-4(3-17)12-15-16/h1-3H.
What are the key properties of 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carbaldehyde?
1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carbaldehyde has a molecular weight of 300.13 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 66213817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).