3-benzhydryl-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C35H23N5OS — CID 18871295

IUPAC3-benzhydryl-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2ccc(-c3cc(-c4nn5c(C(c6ccccc6)c6ccccc6)nnc5s4)c4ccccc4n3)o2)cc1
InChIInChI=1S/C35H23N5OS/c1-4-12-23(13-5-1)30-20-21-31(41-30)29-22-27(26-18-10-11-19-28(26)36-29)34-39-40-33(37-38-35(40)42-34)32(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-22,32H
InChIKeySGIUBJPIAYPHDC-UHFFFAOYSA-N
MW561.67 g/mol
LogP8.51
Rot. Bonds6

About 3-benzhydryl-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-benzhydryl-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 18871295) has the molecular formula C35H23N5OS and a molecular weight of 561.67 g/mol. Its IUPAC name is 3-benzhydryl-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzhydryl-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID18871295
Molecular FormulaC35H23N5OS
Molecular Weight561.67 g/mol
Exact Mass561.16
IUPAC Name3-benzhydryl-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2ccc(-c3cc(-c4nn5c(C(c6ccccc6)c6ccccc6)nnc5s4)c4ccccc4n3)o2)cc1
InChIInChI=1S/C35H23N5OS/c1-4-12-23(13-5-1)30-20-21-31(41-30)29-22-27(26-18-10-11-19-28(26)36-29)34-39-40-33(37-38-35(40)42-34)32(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-22,32H
InChIKeySGIUBJPIAYPHDC-UHFFFAOYSA-N
XLogP8.51
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-benzhydryl-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 18871295) is 3-benzhydryl-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-benzhydryl-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-benzhydryl-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2ccc(-c3cc(-c4nn5c(C(c6ccccc6)c6ccccc6)nnc5s4)c4ccccc4n3)o2)cc1.
What is the InChIKey of 3-benzhydryl-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SGIUBJPIAYPHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N5OS/c1-4-12-23(13-5-1)30-20-21-31(41-30)29-22-27(26-18-10-11-19-28(26)36-29)34-39-40-33(37-38-35(40)42-34)32(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-22,32H.
What are the key properties of 3-benzhydryl-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzhydryl-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 561.67 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 18871295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).