4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde

C10H11ClN4OS — CID 80687805

IUPAC4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCCc1nc(CC)n(-c2nc(Cl)c(C=O)s2)n1
InChIInChI=1S/C10H11ClN4OS/c1-3-7-12-8(4-2)15(14-7)10-13-9(11)6(5-16)17-10/h5H,3-4H2,1-2H3
InChIKeyZOTNUKNQTKFDQD-UHFFFAOYSA-N
MW270.75 g/mol
LogP2.31
Rot. Bonds4

About 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde

4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 80687805) has the molecular formula C10H11ClN4OS and a molecular weight of 270.75 g/mol. Its IUPAC name is 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID80687805
Molecular FormulaC10H11ClN4OS
Molecular Weight270.75 g/mol
Exact Mass270.03
IUPAC Name4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCCc1nc(CC)n(-c2nc(Cl)c(C=O)s2)n1
InChIInChI=1S/C10H11ClN4OS/c1-3-7-12-8(4-2)15(14-7)10-13-9(11)6(5-16)17-10/h5H,3-4H2,1-2H3
InChIKeyZOTNUKNQTKFDQD-UHFFFAOYSA-N
XLogP2.31
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.75
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde (CID 80687805) is 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde is CCc1nc(CC)n(-c2nc(Cl)c(C=O)s2)n1.
What is the InChIKey of 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is ZOTNUKNQTKFDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4OS/c1-3-7-12-8(4-2)15(14-7)10-13-9(11)6(5-16)17-10/h5H,3-4H2,1-2H3.
What are the key properties of 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde?
4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 270.75 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80687805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).