3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C13H13ClN4S — CID 56692588

IUPAC3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)C1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1
InChIInChI=1S/C13H13ClN4S/c1-8(2)11-7-19-13-16-15-12(18(13)17-11)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyZHVZDQHMROSTAV-UHFFFAOYSA-N
MW292.80 g/mol
LogP3.56
Rot. Bonds2

About 3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 56692588) has the molecular formula C13H13ClN4S and a molecular weight of 292.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID56692588
Molecular FormulaC13H13ClN4S
Molecular Weight292.80 g/mol
Exact Mass292.05
IUPAC Name3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(C)C1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1
InChIInChI=1S/C13H13ClN4S/c1-8(2)11-7-19-13-16-15-12(18(13)17-11)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyZHVZDQHMROSTAV-UHFFFAOYSA-N
XLogP3.56
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.80
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine 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 3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 56692588) is 3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(C)C1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1.
What is the InChIKey of 3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is ZHVZDQHMROSTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4S/c1-8(2)11-7-19-13-16-15-12(18(13)17-11)9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 292.80 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 56692588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).