2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C19H17N3O3S — CID 2821712

IUPAC2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCn1c(SCC(=O)c2ccccc2)nnc1C1COc2ccccc2O1
InChIInChI=1S/C19H17N3O3S/c1-22-18(17-11-24-15-9-5-6-10-16(15)25-17)20-21-19(22)26-12-14(23)13-7-3-2-4-8-13/h2-10,17H,11-12H2,1H3
InChIKeyHUNGYJVGKIEFOG-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.30
Rot. Bonds5

About 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 2821712) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID2821712
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCn1c(SCC(=O)c2ccccc2)nnc1C1COc2ccccc2O1
InChIInChI=1S/C19H17N3O3S/c1-22-18(17-11-24-15-9-5-6-10-16(15)25-17)20-21-19(22)26-12-14(23)13-7-3-2-4-8-13/h2-10,17H,11-12H2,1H3
InChIKeyHUNGYJVGKIEFOG-UHFFFAOYSA-N
XLogP3.30
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 645195
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 645388
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 651372
2-[[5-(2,3-Dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 2997551
1-(1,3-Benzodioxol-5-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2998725
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2747333
3-{[4-(tert-butyl)benzyl]thio}-5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-methyl-4H-1,2,4-triazole
CID 2821715
2-(4-Methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one
CID 3169127
2-(5-Cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethanone
CID 3215013
2-(5-Cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-ethoxy-phenyl)-ethanone
CID 3215014
3-(2,3-Dihydro-1,4-benzodioxin-2-yl)-5-((4-fluorobenzyl)sulfanyl)-4-methyl-4H-1,2,4-triazole
CID 573375
1-(biphenyl-4-yl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone
CID 2411385

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 2821712) is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is Cn1c(SCC(=O)c2ccccc2)nnc1C1COc2ccccc2O1.
What is the InChIKey of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is HUNGYJVGKIEFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-22-18(17-11-24-15-9-5-6-10-16(15)25-17)20-21-19(22)26-12-14(23)13-7-3-2-4-8-13/h2-10,17H,11-12H2,1H3.
What are the key properties of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 367.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 2821712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).