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

C17H11N7S — CID 665709

IUPAC3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2cc(-c3nnc4sc(-c5ccccn5)nn34)[nH]n2)cc1
InChIInChI=1S/C17H11N7S/c1-2-6-11(7-3-1)13-10-14(20-19-13)15-21-22-17-24(15)23-16(25-17)12-8-4-5-9-18-12/h1-10H,(H,19,20)
InChIKeyFFRMHKPQCBNARL-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.30
Rot. Bonds3

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

3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 665709) has the molecular formula C17H11N7S and a molecular weight of 345.39 g/mol. Its IUPAC name is 3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID665709
Molecular FormulaC17H11N7S
Molecular Weight345.39 g/mol
Exact Mass345.08
IUPAC Name3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2cc(-c3nnc4sc(-c5ccccn5)nn34)[nH]n2)cc1
InChIInChI=1S/C17H11N7S/c1-2-6-11(7-3-1)13-10-14(20-19-13)15-21-22-17-24(15)23-16(25-17)12-8-4-5-9-18-12/h1-10H,(H,19,20)
InChIKeyFFRMHKPQCBNARL-UHFFFAOYSA-N
XLogP3.30
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 665709) is 3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2cc(-c3nnc4sc(-c5ccccn5)nn34)[nH]n2)cc1.
What is the InChIKey of 3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is FFRMHKPQCBNARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N7S/c1-2-6-11(7-3-1)13-10-14(20-19-13)15-21-22-17-24(15)23-16(25-17)12-8-4-5-9-18-12/h1-10H,(H,19,20).
What are the key properties of 3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 345.39 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-1H-pyrazol-5-yl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 665709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).