4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde

C12H11ClN4OS2 — CID 112724612

IUPAC4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Sc2nnc(C3CC3)n2C2CC2)nc1Cl
InChIInChI=1S/C12H11ClN4OS2/c13-9-8(5-18)19-12(14-9)20-11-16-15-10(6-1-2-6)17(11)7-3-4-7/h5-7H,1-4H2
InChIKeyHSRJVHASEZVSKE-UHFFFAOYSA-N
MW326.83 g/mol
LogP3.56
Rot. Bonds5

About 4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde

4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde (PubChem CID 112724612) has the molecular formula C12H11ClN4OS2 and a molecular weight of 326.83 g/mol. Its IUPAC name is 4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde
PubChem CID112724612
Molecular FormulaC12H11ClN4OS2
Molecular Weight326.83 g/mol
Exact Mass326.01
IUPAC Name4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(Sc2nnc(C3CC3)n2C2CC2)nc1Cl
InChIInChI=1S/C12H11ClN4OS2/c13-9-8(5-18)19-12(14-9)20-11-16-15-10(6-1-2-6)17(11)7-3-4-7/h5-7H,1-4H2
InChIKeyHSRJVHASEZVSKE-UHFFFAOYSA-N
XLogP3.56
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde with MolForge

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Related Compounds

3-chloro-5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-thiazole-4-carbonitrile
CID 133427764
2,6-dichloro-3-[(5-cyclobutyl-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 130364508
3-chloro-6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine
CID 43243246
4-chloro-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-1,3-thiazole-5-carbaldehyde
CID 80693455
4-chloro-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde
CID 80693562
3-chloro-4,5-dicyclopropyl-1,2,4-triazole
CID 63384839
5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 28557061
4-chloro-2-phenylsulfanyl-1,3-thiazole-5-carbaldehyde
CID 1477244
3-(azetidin-3-ylsulfanyl)-4,5-dicyclopropyl-1,2,4-triazole
CID 62783896
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylpyridin-4-amine
CID 83267070
N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2-methylpropan-1-amine
CID 62579197
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclopentan-1-one
CID 60709520

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde (CID 112724612) is 4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde is O=Cc1sc(Sc2nnc(C3CC3)n2C2CC2)nc1Cl.
What is the InChIKey of 4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is HSRJVHASEZVSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4OS2/c13-9-8(5-18)19-12(14-9)20-11-16-15-10(6-1-2-6)17(11)7-3-4-7/h5-7H,1-4H2.
What are the key properties of 4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde?
4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 326.83 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 112724612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).