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

C18H23N3O3S — CID 651372

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(C)C
InChIInChI=1S/C18H23N3O3S/c1-4-7-21-17(12(2)3)19-20-18(21)25-11-14(22)13-5-6-15-16(10-13)24-9-8-23-15/h5-6,10,12H,4,7-9,11H2,1-3H3
InChIKeyAASKXWWMUDSDHE-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.56
Rot. Bonds7

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 651372) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID651372
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(C)C
InChIInChI=1S/C18H23N3O3S/c1-4-7-21-17(12(2)3)19-20-18(21)25-11-14(22)13-5-6-15-16(10-13)24-9-8-23-15/h5-6,10,12H,4,7-9,11H2,1-3H3
InChIKeyAASKXWWMUDSDHE-UHFFFAOYSA-N
XLogP3.56
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 651372) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(C)C.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is AASKXWWMUDSDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-4-7-21-17(12(2)3)19-20-18(21)25-11-14(22)13-5-6-15-16(10-13)24-9-8-23-15/h5-6,10,12H,4,7-9,11H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 361.47 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 651372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).