4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde

C11H11ClN4OS2 — CID 113221109

IUPAC4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Sc2nnc3n2CCCCC3)nc1Cl
InChIInChI=1S/C11H11ClN4OS2/c12-9-7(6-17)18-11(13-9)19-10-15-14-8-4-2-1-3-5-16(8)10/h6H,1-5H2
InChIKeyBUOGBXIMQXSAIZ-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.08
Rot. Bonds3

About 4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 113221109) has the molecular formula C11H11ClN4OS2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
PubChem CID113221109
Molecular FormulaC11H11ClN4OS2
Molecular Weight314.82 g/mol
Exact Mass314.01
IUPAC Name4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Sc2nnc3n2CCCCC3)nc1Cl
InChIInChI=1S/C11H11ClN4OS2/c12-9-7(6-17)18-11(13-9)19-10-15-14-8-4-2-1-3-5-16(8)10/h6H,1-5H2
InChIKeyBUOGBXIMQXSAIZ-UHFFFAOYSA-N
XLogP3.08
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde
CID 112724612
1,3-dimethyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazole-4-carbaldehyde
CID 63803710
3-propan-2-yl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,2,4-thiadiazole
CID 133426769
3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 43243245
3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 80970501
4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
CID 80692328
4-chloro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine
CID 47151384
3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 79076626
5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one
CID 114791011
5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine
CID 80882452
4-chloro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde
CID 80693455
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde (CID 113221109) is 4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde is O=Cc1sc(Sc2nnc3n2CCCCC3)nc1Cl.
What is the InChIKey of 4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is BUOGBXIMQXSAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS2/c12-9-7(6-17)18-11(13-9)19-10-15-14-8-4-2-1-3-5-16(8)10/h6H,1-5H2.
What are the key properties of 4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 314.82 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 113221109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).