5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole

C16H16N4O2S — CID 131908242

IUPAC5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole
SMILESCCc1nc(-c2scnc2C)n(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H16N4O2S/c1-3-14-18-16(15-10(2)17-9-23-15)20(19-14)11-4-5-12-13(8-11)22-7-6-21-12/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyBBNFTSOOBZUZFE-UHFFFAOYSA-N
MW328.40 g/mol
LogP3.03
Rot. Bonds3

About 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole

5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole (PubChem CID 131908242) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole
PubChem CID131908242
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole
SMILESCCc1nc(-c2scnc2C)n(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H16N4O2S/c1-3-14-18-16(15-10(2)17-9-23-15)20(19-14)11-4-5-12-13(8-11)22-7-6-21-12/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyBBNFTSOOBZUZFE-UHFFFAOYSA-N
XLogP3.03
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole (CID 131908242) is 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole is CCc1nc(-c2scnc2C)n(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole?
The InChIKey is BBNFTSOOBZUZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-3-14-18-16(15-10(2)17-9-23-15)20(19-14)11-4-5-12-13(8-11)22-7-6-21-12/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole?
5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole has a molecular weight of 328.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 131908242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).