3-[(4-chlorophenyl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H12ClN5S — CID 42535024

IUPAC3-[(4-chlorophenyl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(Cc2nnc3sc(-c4ccc5ccccc5n4)nn23)cc1
InChIInChI=1S/C19H12ClN5S/c20-14-8-5-12(6-9-14)11-17-22-23-19-25(17)24-18(26-19)16-10-7-13-3-1-2-4-15(13)21-16/h1-10H,11H2
InChIKeyKDRAWFNMCRJHEC-UHFFFAOYSA-N
MW377.86 g/mol
LogP4.65
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(4-chlorophenyl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 42535024) has the molecular formula C19H12ClN5S and a molecular weight of 377.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID42535024
Molecular FormulaC19H12ClN5S
Molecular Weight377.86 g/mol
Exact Mass377.05
IUPAC Name3-[(4-chlorophenyl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(Cc2nnc3sc(-c4ccc5ccccc5n4)nn23)cc1
InChIInChI=1S/C19H12ClN5S/c20-14-8-5-12(6-9-14)11-17-22-23-19-25(17)24-18(26-19)16-10-7-13-3-1-2-4-15(13)21-16/h1-10H,11H2
InChIKeyKDRAWFNMCRJHEC-UHFFFAOYSA-N
XLogP4.65
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.86
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 42535024) is 3-[(4-chlorophenyl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(Cc2nnc3sc(-c4ccc5ccccc5n4)nn23)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KDRAWFNMCRJHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5S/c20-14-8-5-12(6-9-14)11-17-22-23-19-25(17)24-18(26-19)16-10-7-13-3-1-2-4-15(13)21-16/h1-10H,11H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(4-chlorophenyl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 377.86 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-quinolin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 42535024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).