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

C35H21Cl2N5OS — CID 18871290

IUPAC3-benzhydryl-6-[2-[5-(2,4-dichlorophenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2ccc(-c3cc(-c4nn5c(C(c6ccccc6)c6ccccc6)nnc5s4)c4ccccc4n3)o2)c(Cl)c1
InChIInChI=1S/C35H21Cl2N5OS/c36-23-15-16-25(27(37)19-23)30-17-18-31(43-30)29-20-26(24-13-7-8-14-28(24)38-29)34-41-42-33(39-40-35(42)44-34)32(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-20,32H
InChIKeyYTVRKSYBSPAPJB-UHFFFAOYSA-N
MW630.56 g/mol
LogP9.81
Rot. Bonds6

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

3-benzhydryl-6-[2-[5-(2,4-dichlorophenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 18871290) has the molecular formula C35H21Cl2N5OS and a molecular weight of 630.56 g/mol. Its IUPAC name is 3-benzhydryl-6-[2-[5-(2,4-dichlorophenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzhydryl-6-[2-[5-(2,4-dichlorophenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID18871290
Molecular FormulaC35H21Cl2N5OS
Molecular Weight630.56 g/mol
Exact Mass629.08
IUPAC Name3-benzhydryl-6-[2-[5-(2,4-dichlorophenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2ccc(-c3cc(-c4nn5c(C(c6ccccc6)c6ccccc6)nnc5s4)c4ccccc4n3)o2)c(Cl)c1
InChIInChI=1S/C35H21Cl2N5OS/c36-23-15-16-25(27(37)19-23)30-17-18-31(43-30)29-20-26(24-13-7-8-14-28(24)38-29)34-41-42-33(39-40-35(42)44-34)32(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-20,32H
InChIKeyYTVRKSYBSPAPJB-UHFFFAOYSA-N
XLogP9.81
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.56
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-benzhydryl-6-[2-[5-(2,4-dichlorophenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-6-[2-[5-(2,4-dichlorophenyl)furan-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-(2,4-dichlorophenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 18871290) is 3-benzhydryl-6-[2-[5-(2,4-dichlorophenyl)furan-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-(2,4-dichlorophenyl)furan-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-(2,4-dichlorophenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(-c2ccc(-c3cc(-c4nn5c(C(c6ccccc6)c6ccccc6)nnc5s4)c4ccccc4n3)o2)c(Cl)c1.
What is the InChIKey of 3-benzhydryl-6-[2-[5-(2,4-dichlorophenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YTVRKSYBSPAPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21Cl2N5OS/c36-23-15-16-25(27(37)19-23)30-17-18-31(43-30)29-20-26(24-13-7-8-14-28(24)38-29)34-41-42-33(39-40-35(42)44-34)32(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-20,32H.
What are the key properties of 3-benzhydryl-6-[2-[5-(2,4-dichlorophenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzhydryl-6-[2-[5-(2,4-dichlorophenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 630.56 g/mol, XLogP of 9.81, 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-(2,4-dichlorophenyl)furan-2-yl]quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 18871290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).