3-(1-methyl-3-propan-2-ylpyrazol-5-yl)-6-(3-methylthiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H16N6S2 — CID 71700879

IUPAC3-(1-methyl-3-propan-2-ylpyrazol-5-yl)-6-(3-methylthiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccsc1-c1nn2c(-c3cc(C(C)C)nn3C)nnc2s1
InChIInChI=1S/C15H16N6S2/c1-8(2)10-7-11(20(4)18-10)13-16-17-15-21(13)19-14(23-15)12-9(3)5-6-22-12/h5-8H,1-4H3
InChIKeyBHDZJPZUQNNEQA-UHFFFAOYSA-N
MW344.47 g/mol
LogP3.75
Rot. Bonds3

About 3-(1-methyl-3-propan-2-ylpyrazol-5-yl)-6-(3-methylthiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(1-methyl-3-propan-2-ylpyrazol-5-yl)-6-(3-methylthiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 71700879) has the molecular formula C15H16N6S2 and a molecular weight of 344.47 g/mol. Its IUPAC name is 3-(1-methyl-3-propan-2-ylpyrazol-5-yl)-6-(3-methylthiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1-methyl-3-propan-2-ylpyrazol-5-yl)-6-(3-methylthiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID71700879
Molecular FormulaC15H16N6S2
Molecular Weight344.47 g/mol
Exact Mass344.09
IUPAC Name3-(1-methyl-3-propan-2-ylpyrazol-5-yl)-6-(3-methylthiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccsc1-c1nn2c(-c3cc(C(C)C)nn3C)nnc2s1
InChIInChI=1S/C15H16N6S2/c1-8(2)10-7-11(20(4)18-10)13-16-17-15-21(13)19-14(23-15)12-9(3)5-6-22-12/h5-8H,1-4H3
InChIKeyBHDZJPZUQNNEQA-UHFFFAOYSA-N
XLogP3.75
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3-propan-2-ylpyrazol-5-yl)-6-(3-methylthiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1-methyl-3-propan-2-ylpyrazol-5-yl)-6-(3-methylthiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 71700879) is 3-(1-methyl-3-propan-2-ylpyrazol-5-yl)-6-(3-methylthiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1-methyl-3-propan-2-ylpyrazol-5-yl)-6-(3-methylthiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1-methyl-3-propan-2-ylpyrazol-5-yl)-6-(3-methylthiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccsc1-c1nn2c(-c3cc(C(C)C)nn3C)nnc2s1.
What is the InChIKey of 3-(1-methyl-3-propan-2-ylpyrazol-5-yl)-6-(3-methylthiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BHDZJPZUQNNEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6S2/c1-8(2)10-7-11(20(4)18-10)13-16-17-15-21(13)19-14(23-15)12-9(3)5-6-22-12/h5-8H,1-4H3.
What are the key properties of 3-(1-methyl-3-propan-2-ylpyrazol-5-yl)-6-(3-methylthiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1-methyl-3-propan-2-ylpyrazol-5-yl)-6-(3-methylthiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 344.47 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3-propan-2-ylpyrazol-5-yl)-6-(3-methylthiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 71700879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).