6-(4-chloro-1H-pyrazol-5-yl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C10H11ClN6S — CID 56865238

IUPAC6-(4-chloro-1H-pyrazol-5-yl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)Cc1nnc2sc(-c3[nH]ncc3Cl)nn12
InChIInChI=1S/C10H11ClN6S/c1-5(2)3-7-13-15-10-17(7)16-9(18-10)8-6(11)4-12-14-8/h4-5H,3H2,1-2H3,(H,12,14)
InChIKeyVPVXDFKBBSJLKD-UHFFFAOYSA-N
MW282.76 g/mol
LogP2.43
Rot. Bonds3

About 6-(4-chloro-1H-pyrazol-5-yl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(4-chloro-1H-pyrazol-5-yl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 56865238) has the molecular formula C10H11ClN6S and a molecular weight of 282.76 g/mol. Its IUPAC name is 6-(4-chloro-1H-pyrazol-5-yl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-chloro-1H-pyrazol-5-yl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID56865238
Molecular FormulaC10H11ClN6S
Molecular Weight282.76 g/mol
Exact Mass282.05
IUPAC Name6-(4-chloro-1H-pyrazol-5-yl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)Cc1nnc2sc(-c3[nH]ncc3Cl)nn12
InChIInChI=1S/C10H11ClN6S/c1-5(2)3-7-13-15-10-17(7)16-9(18-10)8-6(11)4-12-14-8/h4-5H,3H2,1-2H3,(H,12,14)
InChIKeyVPVXDFKBBSJLKD-UHFFFAOYSA-N
XLogP2.43
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.76
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-1H-pyrazol-5-yl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-chloro-1H-pyrazol-5-yl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 56865238) is 6-(4-chloro-1H-pyrazol-5-yl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-chloro-1H-pyrazol-5-yl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-chloro-1H-pyrazol-5-yl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)Cc1nnc2sc(-c3[nH]ncc3Cl)nn12.
What is the InChIKey of 6-(4-chloro-1H-pyrazol-5-yl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VPVXDFKBBSJLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN6S/c1-5(2)3-7-13-15-10-17(7)16-9(18-10)8-6(11)4-12-14-8/h4-5H,3H2,1-2H3,(H,12,14).
What are the key properties of 6-(4-chloro-1H-pyrazol-5-yl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-chloro-1H-pyrazol-5-yl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 282.76 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-1H-pyrazol-5-yl)-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 56865238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).