2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C17H19N3O3S — CID 8723825

IUPAC2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C1CC1
InChIInChI=1S/C17H19N3O3S/c1-2-20-16(11-3-4-11)18-19-17(20)24-10-13(21)12-5-6-14-15(9-12)23-8-7-22-14/h5-6,9,11H,2-4,7-8,10H2,1H3
InChIKeyJROOMJYJCMJBRC-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.92
Rot. Bonds6

About 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 8723825) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID8723825
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C1CC1
InChIInChI=1S/C17H19N3O3S/c1-2-20-16(11-3-4-11)18-19-17(20)24-10-13(21)12-5-6-14-15(9-12)23-8-7-22-14/h5-6,9,11H,2-4,7-8,10H2,1H3
InChIKeyJROOMJYJCMJBRC-UHFFFAOYSA-N
XLogP2.92
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17412072
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 9378089
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 855130
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-iodophenyl)ethanone
CID 8724208
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-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78811975
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-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 7363197
N-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide
CID 8724283
N-[2-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorophenyl]ethyl]acetamide
CID 46484083
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 8723825) is 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C1CC1.
What is the InChIKey of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is JROOMJYJCMJBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-2-20-16(11-3-4-11)18-19-17(20)24-10-13(21)12-5-6-14-15(9-12)23-8-7-22-14/h5-6,9,11H,2-4,7-8,10H2,1H3.
What are the key properties of 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 345.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 8723825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).