3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H11ClN6S — CID 51052874

IUPAC3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCn1cc(-c2nn3c(Cc4ccc(Cl)cc4)nnc3s2)cn1
InChIInChI=1S/C14H11ClN6S/c1-20-8-10(7-16-20)13-19-21-12(17-18-14(21)22-13)6-9-2-4-11(15)5-3-9/h2-5,7-8H,6H2,1H3
InChIKeyXWLTZIKRWSFSIF-UHFFFAOYSA-N
MW330.80 g/mol
LogP2.83
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 51052874) has the molecular formula C14H11ClN6S and a molecular weight of 330.80 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID51052874
Molecular FormulaC14H11ClN6S
Molecular Weight330.80 g/mol
Exact Mass330.05
IUPAC Name3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCn1cc(-c2nn3c(Cc4ccc(Cl)cc4)nnc3s2)cn1
InChIInChI=1S/C14H11ClN6S/c1-20-8-10(7-16-20)13-19-21-12(17-18-14(21)22-13)6-9-2-4-11(15)5-3-9/h2-5,7-8H,6H2,1H3
InChIKeyXWLTZIKRWSFSIF-UHFFFAOYSA-N
XLogP2.83
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[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-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 51052874) is 3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cn1cc(-c2nn3c(Cc4ccc(Cl)cc4)nnc3s2)cn1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XWLTZIKRWSFSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6S/c1-20-8-10(7-16-20)13-19-21-12(17-18-14(21)22-13)6-9-2-4-11(15)5-3-9/h2-5,7-8H,6H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 330.80 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 51052874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).