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

C18H13ClN4O2S — CID 7463907

IUPAC3-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1
InChIInChI=1S/C18H13ClN4O2S/c19-13-4-1-11(2-5-13)9-16-20-21-18-23(16)22-17(26-18)12-3-6-14-15(10-12)25-8-7-24-14/h1-6,10H,7-9H2
InChIKeyDPZHEJQXVLVUSA-UHFFFAOYSA-N
MW384.85 g/mol
LogP3.87
Rot. Bonds3

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

3-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 7463907) has the molecular formula C18H13ClN4O2S and a molecular weight of 384.85 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID7463907
Molecular FormulaC18H13ClN4O2S
Molecular Weight384.85 g/mol
Exact Mass384.04
IUPAC Name3-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1
InChIInChI=1S/C18H13ClN4O2S/c19-13-4-1-11(2-5-13)9-16-20-21-18-23(16)22-17(26-18)12-3-6-14-15(10-12)25-8-7-24-14/h1-6,10H,7-9H2
InChIKeyDPZHEJQXVLVUSA-UHFFFAOYSA-N
XLogP3.87
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 7463907) is 3-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(Cc2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DPZHEJQXVLVUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2S/c19-13-4-1-11(2-5-13)9-16-20-21-18-23(16)22-17(26-18)12-3-6-14-15(10-12)25-8-7-24-14/h1-6,10H,7-9H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 384.85 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 7463907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).