6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H13ClN4O2S — CID 56880676

IUPAC6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1cc2c(cc1Cc1nn3c(C4CC4)nnc3s1)OCCO2
InChIInChI=1S/C15H13ClN4O2S/c16-10-7-12-11(21-3-4-22-12)5-9(10)6-13-19-20-14(8-1-2-8)17-18-15(20)23-13/h5,7-8H,1-4,6H2
InChIKeyBYRHCFOUQDUDCT-UHFFFAOYSA-N
MW348.82 g/mol
LogP3.08
Rot. Bonds3

About 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 56880676) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID56880676
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC Name6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1cc2c(cc1Cc1nn3c(C4CC4)nnc3s1)OCCO2
InChIInChI=1S/C15H13ClN4O2S/c16-10-7-12-11(21-3-4-22-12)5-9(10)6-13-19-20-14(8-1-2-8)17-18-15(20)23-13/h5,7-8H,1-4,6H2
InChIKeyBYRHCFOUQDUDCT-UHFFFAOYSA-N
XLogP3.08
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 56880676) is 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1cc2c(cc1Cc1nn3c(C4CC4)nnc3s1)OCCO2.
What is the InChIKey of 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BYRHCFOUQDUDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c16-10-7-12-11(21-3-4-22-12)5-9(10)6-13-19-20-14(8-1-2-8)17-18-15(20)23-13/h5,7-8H,1-4,6H2.
What are the key properties of 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 348.82 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 56880676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).