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

C18H12N6S — CID 30373904

IUPAC3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2cc(-c3nn4c(-c5ccccc5)nnc4s3)[nH]n2)cc1
InChIInChI=1S/C18H12N6S/c1-3-7-12(8-4-1)14-11-15(20-19-14)17-23-24-16(21-22-18(24)25-17)13-9-5-2-6-10-13/h1-11H,(H,19,20)
InChIKeyHSUKBVXBENDEHY-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.91
Rot. Bonds3

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

3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 30373904) has the molecular formula C18H12N6S and a molecular weight of 344.40 g/mol. Its IUPAC name is 3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID30373904
Molecular FormulaC18H12N6S
Molecular Weight344.40 g/mol
Exact Mass344.08
IUPAC Name3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2cc(-c3nn4c(-c5ccccc5)nnc4s3)[nH]n2)cc1
InChIInChI=1S/C18H12N6S/c1-3-7-12(8-4-1)14-11-15(20-19-14)17-23-24-16(21-22-18(24)25-17)13-9-5-2-6-10-13/h1-11H,(H,19,20)
InChIKeyHSUKBVXBENDEHY-UHFFFAOYSA-N
XLogP3.91
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 30373904) is 3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2cc(-c3nn4c(-c5ccccc5)nnc4s3)[nH]n2)cc1.
What is the InChIKey of 3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is HSUKBVXBENDEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6S/c1-3-7-12(8-4-1)14-11-15(20-19-14)17-23-24-16(21-22-18(24)25-17)13-9-5-2-6-10-13/h1-11H,(H,19,20).
What are the key properties of 3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 344.40 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 30373904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).