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

C8H7ClN4O2S2 — CID 80693562

IUPAC4-chloro-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde
SMILESCCn1c(Sc2nc(Cl)c(C=O)s2)n[nH]c1=O
InChIInChI=1S/C8H7ClN4O2S2/c1-2-13-6(15)11-12-7(13)17-8-10-5(9)4(3-14)16-8/h3H,2H2,1H3,(H,11,15)
InChIKeyJAMPEWQRAYAFKB-UHFFFAOYSA-N
MW290.76 g/mol
LogP1.66
Rot. Bonds4

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

4-chloro-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde (PubChem CID 80693562) has the molecular formula C8H7ClN4O2S2 and a molecular weight of 290.76 g/mol. Its IUPAC name is 4-chloro-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde
PubChem CID80693562
Molecular FormulaC8H7ClN4O2S2
Molecular Weight290.76 g/mol
Exact Mass289.97
IUPAC Name4-chloro-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde
SMILESCCn1c(Sc2nc(Cl)c(C=O)s2)n[nH]c1=O
InChIInChI=1S/C8H7ClN4O2S2/c1-2-13-6(15)11-12-7(13)17-8-10-5(9)4(3-14)16-8/h3H,2H2,1H3,(H,11,15)
InChIKeyJAMPEWQRAYAFKB-UHFFFAOYSA-N
XLogP1.66
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.76
LogP ≤ 51.66
H-Bond Donors ≤ 51
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 4-chloro-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde (CID 80693562) is 4-chloro-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde is CCn1c(Sc2nc(Cl)c(C=O)s2)n[nH]c1=O.
What is the InChIKey of 4-chloro-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is JAMPEWQRAYAFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O2S2/c1-2-13-6(15)11-12-7(13)17-8-10-5(9)4(3-14)16-8/h3H,2H2,1H3,(H,11,15).
What are the key properties of 4-chloro-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde?
4-chloro-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 290.76 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80693562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).