3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(1-phenylethyl)-1,2,4-triazole

C19H19N3O2S — CID 71883680

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(1-phenylethyl)-1,2,4-triazole
SMILESCC(c1ccccc1)n1cnnc1SCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19N3O2S/c1-14(16-5-3-2-4-6-16)22-13-20-21-19(22)25-12-15-7-8-17-18(11-15)24-10-9-23-17/h2-8,11,13-14H,9-10,12H2,1H3
InChIKeyZIHZKNFTILRPIH-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.95
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(1-phenylethyl)-1,2,4-triazole

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(1-phenylethyl)-1,2,4-triazole (PubChem CID 71883680) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(1-phenylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(1-phenylethyl)-1,2,4-triazole
PubChem CID71883680
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(1-phenylethyl)-1,2,4-triazole
SMILESCC(c1ccccc1)n1cnnc1SCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19N3O2S/c1-14(16-5-3-2-4-6-16)22-13-20-21-19(22)25-12-15-7-8-17-18(11-15)24-10-9-23-17/h2-8,11,13-14H,9-10,12H2,1H3
InChIKeyZIHZKNFTILRPIH-UHFFFAOYSA-N
XLogP3.95
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-chlorophenyl)methylsulfanyl]-4-(1-phenylethyl)-1,2,4-triazole
CID 166185333
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylpropan-1-amine
CID 43182085
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 690674
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24573502
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32938134
4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 47124470
(1S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 51924253
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpropan-1-ol
CID 64513516
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
CID 163584472
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-methylphenyl)ethanamine
CID 43824553
3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 52566711

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(1-phenylethyl)-1,2,4-triazole?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(1-phenylethyl)-1,2,4-triazole (CID 71883680) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(1-phenylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(1-phenylethyl)-1,2,4-triazole?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(1-phenylethyl)-1,2,4-triazole is CC(c1ccccc1)n1cnnc1SCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(1-phenylethyl)-1,2,4-triazole?
The InChIKey is ZIHZKNFTILRPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-14(16-5-3-2-4-6-16)22-13-20-21-19(22)25-12-15-7-8-17-18(11-15)24-10-9-23-17/h2-8,11,13-14H,9-10,12H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(1-phenylethyl)-1,2,4-triazole?
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(1-phenylethyl)-1,2,4-triazole has a molecular weight of 353.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-4-(1-phenylethyl)-1,2,4-triazole is sourced from PubChem (CID 71883680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).