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

C18H11ClN6S — CID 42535221

IUPAC3-(2-chlorophenyl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccccc1-c1nnc2sc(-c3cnn(-c4ccccc4)c3)nn12
InChIInChI=1S/C18H11ClN6S/c19-15-9-5-4-8-14(15)16-21-22-18-25(16)23-17(26-18)12-10-20-24(11-12)13-6-2-1-3-7-13/h1-11H
InChIKeyFYDGRAUKIAEQTR-UHFFFAOYSA-N
MW378.85 g/mol
LogP4.36
Rot. Bonds3

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

3-(2-chlorophenyl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 42535221) has the molecular formula C18H11ClN6S and a molecular weight of 378.85 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID42535221
Molecular FormulaC18H11ClN6S
Molecular Weight378.85 g/mol
Exact Mass378.05
IUPAC Name3-(2-chlorophenyl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccccc1-c1nnc2sc(-c3cnn(-c4ccccc4)c3)nn12
InChIInChI=1S/C18H11ClN6S/c19-15-9-5-4-8-14(15)16-21-22-18-25(16)23-17(26-18)12-10-20-24(11-12)13-6-2-1-3-7-13/h1-11H
InChIKeyFYDGRAUKIAEQTR-UHFFFAOYSA-N
XLogP4.36
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-chlorophenyl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 42535221) is 3-(2-chlorophenyl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-chlorophenyl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-chlorophenyl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccccc1-c1nnc2sc(-c3cnn(-c4ccccc4)c3)nn12.
What is the InChIKey of 3-(2-chlorophenyl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is FYDGRAUKIAEQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN6S/c19-15-9-5-4-8-14(15)16-21-22-18-25(16)23-17(26-18)12-10-20-24(11-12)13-6-2-1-3-7-13/h1-11H.
What are the key properties of 3-(2-chlorophenyl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-chlorophenyl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 378.85 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-(1-phenylpyrazol-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 42535221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).