3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile

C26H17N7S — CID 46895785

IUPAC3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile
SMILESN#Cc1c(-c2nnc3sc(Cc4ccccc4)nn23)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H17N7S/c27-17-21-23(25-28-29-26-33(25)30-22(34-26)16-18-10-4-1-5-11-18)31-32(20-14-8-3-9-15-20)24(21)19-12-6-2-7-13-19/h1-15H,16H2
InChIKeyKHXCCLHAVAOEEM-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.17
Rot. Bonds5

About 3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile

3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile (PubChem CID 46895785) has the molecular formula C26H17N7S and a molecular weight of 459.54 g/mol. Its IUPAC name is 3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile
PubChem CID46895785
Molecular FormulaC26H17N7S
Molecular Weight459.54 g/mol
Exact Mass459.13
IUPAC Name3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile
SMILESN#Cc1c(-c2nnc3sc(Cc4ccccc4)nn23)nn(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H17N7S/c27-17-21-23(25-28-29-26-33(25)30-22(34-26)16-18-10-4-1-5-11-18)31-32(20-14-8-3-9-15-20)24(21)19-12-6-2-7-13-19/h1-15H,16H2
InChIKeyKHXCCLHAVAOEEM-UHFFFAOYSA-N
XLogP5.17
TPSA84.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile?
The IUPAC name of 3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile (CID 46895785) is 3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile is N#Cc1c(-c2nnc3sc(Cc4ccccc4)nn23)nn(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile?
The InChIKey is KHXCCLHAVAOEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N7S/c27-17-21-23(25-28-29-26-33(25)30-22(34-26)16-18-10-4-1-5-11-18)31-32(20-14-8-3-9-15-20)24(21)19-12-6-2-7-13-19/h1-15H,16H2.
What are the key properties of 3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile?
3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile has a molecular weight of 459.54 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)-1,5-diphenylpyrazole-4-carbonitrile is sourced from PubChem (CID 46895785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).