2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C16H16N4O2S — CID 2997908

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCC3COc4ccccc4O3)nc2n1
InChIInChI=1S/C16H16N4O2S/c1-10-7-11(2)20-15(17-10)18-16(19-20)23-9-12-8-21-13-5-3-4-6-14(13)22-12/h3-7,12H,8-9H2,1-2H3
InChIKeyVHTMJMDBNCHGKK-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.67
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2997908) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2997908
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(SCC3COc4ccccc4O3)nc2n1
InChIInChI=1S/C16H16N4O2S/c1-10-7-11(2)20-15(17-10)18-16(19-20)23-9-12-8-21-13-5-3-4-6-14(13)22-12/h3-7,12H,8-9H2,1-2H3
InChIKeyVHTMJMDBNCHGKK-UHFFFAOYSA-N
XLogP2.67
TPSA61.54 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 ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2997908) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(SCC3COc4ccccc4O3)nc2n1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is VHTMJMDBNCHGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-10-7-11(2)20-15(17-10)18-16(19-20)23-9-12-8-21-13-5-3-4-6-14(13)22-12/h3-7,12H,8-9H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 328.40 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2997908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).