3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide

C16H19N3O4S — CID 46991773

IUPAC3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCc1nc(CC2CCS(=O)(=O)C2)n(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H19N3O4S/c1-11-17-16(8-12-4-7-24(20,21)10-12)19(18-11)13-2-3-14-15(9-13)23-6-5-22-14/h2-3,9,12H,4-8,10H2,1H3
InChIKeyQDTVLWNTDVXQQG-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.32
Rot. Bonds3

About 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide

3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (PubChem CID 46991773) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
PubChem CID46991773
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
SMILESCc1nc(CC2CCS(=O)(=O)C2)n(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H19N3O4S/c1-11-17-16(8-12-4-7-24(20,21)10-12)19(18-11)13-2-3-14-15(9-13)23-6-5-22-14/h2-3,9,12H,4-8,10H2,1H3
InChIKeyQDTVLWNTDVXQQG-UHFFFAOYSA-N
XLogP1.32
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazin-2-one
CID 97455188
3-[[5-(oxan-4-yl)-2-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 72866837
(3S)-3-[[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide
CID 95137977
(3S)-3-[[5-(2-methoxyethyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 97435553
(3R)-3-[(2-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)methyl]thiolane 1,1-dioxide
CID 97269639
N-[3-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 131915645
3-[[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 72855139
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-[(R)-ethylsulfinyl]ethyl]-3-propan-2-yl-1,2,4-triazole
CID 95126053
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 42949159
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 46463544
(3S)-3-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 97127430
6-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-one
CID 175857279

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide (CID 46991773) is 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is Cc1nc(CC2CCS(=O)(=O)C2)n(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is QDTVLWNTDVXQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-11-17-16(8-12-4-7-24(20,21)10-12)19(18-11)13-2-3-14-15(9-13)23-6-5-22-14/h2-3,9,12H,4-8,10H2,1H3.
What are the key properties of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide?
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 349.41 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 46991773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).