1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone

C17H16N4O3S — CID 7940339

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone
SMILESCc1cc(C)n2c(SCC(=O)c3ccc4c(c3)OCCO4)nnc2n1
InChIInChI=1S/C17H16N4O3S/c1-10-7-11(2)21-16(18-10)19-20-17(21)25-9-13(22)12-3-4-14-15(8-12)24-6-5-23-14/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyDKDGJXOUCQCLBC-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.49
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone (PubChem CID 7940339) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone
PubChem CID7940339
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone
SMILESCc1cc(C)n2c(SCC(=O)c3ccc4c(c3)OCCO4)nnc2n1
InChIInChI=1S/C17H16N4O3S/c1-10-7-11(2)21-16(18-10)19-20-17(21)25-9-13(22)12-3-4-14-15(8-12)24-6-5-23-14/h3-4,7-8H,5-6,9H2,1-2H3
InChIKeyDKDGJXOUCQCLBC-UHFFFAOYSA-N
XLogP2.49
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
CID 2082976
4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]benzonitrile
CID 2341793
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7906928
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 42332108
1-(4-butylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone
CID 7940444
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 8723825
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3214064
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 22587230
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17445915
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-methylfuran-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3214068
1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17446540
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 7876866

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone (CID 7940339) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone is Cc1cc(C)n2c(SCC(=O)c3ccc4c(c3)OCCO4)nnc2n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone?
The InChIKey is DKDGJXOUCQCLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-10-7-11(2)21-16(18-10)19-20-17(21)25-9-13(22)12-3-4-14-15(8-12)24-6-5-23-14/h3-4,7-8H,5-6,9H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone has a molecular weight of 356.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7940339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).