3-benzhydryl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C22H16N4S — CID 13452883

IUPAC3-benzhydryl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nn3c(C(c4ccccc4)c4ccccc4)nnc3s2)cc1
InChIInChI=1S/C22H16N4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-23-24-22-26(20)25-21(27-22)18-14-8-3-9-15-18/h1-15,19H
InChIKeyIPKDESDYAVZOHX-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.03
Rot. Bonds4

About 3-benzhydryl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-benzhydryl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 13452883) has the molecular formula C22H16N4S and a molecular weight of 368.47 g/mol. Its IUPAC name is 3-benzhydryl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzhydryl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID13452883
Molecular FormulaC22H16N4S
Molecular Weight368.47 g/mol
Exact Mass368.11
IUPAC Name3-benzhydryl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nn3c(C(c4ccccc4)c4ccccc4)nnc3s2)cc1
InChIInChI=1S/C22H16N4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-23-24-22-26(20)25-21(27-22)18-14-8-3-9-15-18/h1-15,19H
InChIKeyIPKDESDYAVZOHX-UHFFFAOYSA-N
XLogP5.03
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-benzhydryl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 13452883) is 3-benzhydryl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-benzhydryl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-benzhydryl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2nn3c(C(c4ccccc4)c4ccccc4)nnc3s2)cc1.
What is the InChIKey of 3-benzhydryl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is IPKDESDYAVZOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)20-23-24-22-26(20)25-21(27-22)18-14-8-3-9-15-18/h1-15,19H.
What are the key properties of 3-benzhydryl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzhydryl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 368.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 13452883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).