3-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H22N6S — CID 178188761

IUPAC3-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)CC1CC(c2nnc3sc(/C=C/c4ccccc4)nn23)NN1
InChIInChI=1S/C18H22N6S/c1-12(2)10-14-11-15(20-19-14)17-21-22-18-24(17)23-16(25-18)9-8-13-6-4-3-5-7-13/h3-9,12,14-15,19-20H,10-11H2,1-2H3/b9-8+
InChIKeyMYMDRCWDKKZRMW-CMDGGOBGSA-N
MW354.48 g/mol
LogP3.31
Rot. Bonds5

About 3-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 178188761) has the molecular formula C18H22N6S and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID178188761
Molecular FormulaC18H22N6S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC Name3-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)CC1CC(c2nnc3sc(/C=C/c4ccccc4)nn23)NN1
InChIInChI=1S/C18H22N6S/c1-12(2)10-14-11-15(20-19-14)17-21-22-18-24(17)23-16(25-18)9-8-13-6-4-3-5-7-13/h3-9,12,14-15,19-20H,10-11H2,1-2H3/b9-8+
InChIKeyMYMDRCWDKKZRMW-CMDGGOBGSA-N
XLogP3.31
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 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-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 178188761) is 3-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)CC1CC(c2nnc3sc(/C=C/c4ccccc4)nn23)NN1.
What is the InChIKey of 3-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MYMDRCWDKKZRMW-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H22N6S/c1-12(2)10-14-11-15(20-19-14)17-21-22-18-24(17)23-16(25-18)9-8-13-6-4-3-5-7-13/h3-9,12,14-15,19-20H,10-11H2,1-2H3/b9-8+.
What are the key properties of 3-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 354.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methylpropyl)pyrazolidin-3-yl]-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 178188761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).