6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C14H14N4O2S — CID 671577

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCc1nnc2n1N=C(c1ccc3c(c1)OCCO3)CS2
InChIInChI=1S/C14H14N4O2S/c1-2-13-15-16-14-18(13)17-10(8-21-14)9-3-4-11-12(7-9)20-6-5-19-11/h3-4,7H,2,5-6,8H2,1H3
InChIKeyKUYGNRVDCPTWRU-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.97
Rot. Bonds2

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 671577) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID671577
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCc1nnc2n1N=C(c1ccc3c(c1)OCCO3)CS2
InChIInChI=1S/C14H14N4O2S/c1-2-13-15-16-14-18(13)17-10(8-21-14)9-3-4-11-12(7-9)20-6-5-19-11/h3-4,7H,2,5-6,8H2,1H3
InChIKeyKUYGNRVDCPTWRU-UHFFFAOYSA-N
XLogP1.97
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 671577) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCc1nnc2n1N=C(c1ccc3c(c1)OCCO3)CS2.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is KUYGNRVDCPTWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-2-13-15-16-14-18(13)17-10(8-21-14)9-3-4-11-12(7-9)20-6-5-19-11/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 302.36 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 671577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).