1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline

C19H15N3O2S — CID 2056178

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
SMILESc1ccc2c(c1)ccc1nnc(SCc3ccc4c(c3)OCCO4)n12
InChIInChI=1S/C19H15N3O2S/c1-2-4-15-14(3-1)6-8-18-20-21-19(22(15)18)25-12-13-5-7-16-17(11-13)24-10-9-23-16/h1-8,11H,9-10,12H2
InChIKeyJZVWDKDNDLCCGX-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.95
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 2056178) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID2056178
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
SMILESc1ccc2c(c1)ccc1nnc(SCc3ccc4c(c3)OCCO4)n12
InChIInChI=1S/C19H15N3O2S/c1-2-4-15-14(3-1)6-8-18-20-21-19(22(15)18)25-12-13-5-7-16-17(11-13)24-10-9-23-16/h1-8,11H,9-10,12H2
InChIKeyJZVWDKDNDLCCGX-UHFFFAOYSA-N
XLogP3.95
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline with MolForge

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Related Compounds

3-(2,3-Dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 2056174
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 54754514
Ethyl 2-({8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-C]quinazolin-5-YL}sulfanyl)acetate
CID 16020157
6-(3,4-Dimethoxyphenyl)-3-(ethylthio)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7217442
1-(1,3-Benzodioxol-5-yl)[1,2,4]triazolo[4,3-a]quinoline
CID 625794
N-(4-Ethoxyphenyl)-2-({5-methyl-[1,2,4]triazolo[4,3-A]quinolin-1-YL}sulfanyl)propanamide
CID 16015190
3-Benzo[1,3]dioxol-5-yl-1,2,3a-triaza-cyclopenta[l]phenanthrene
CID 914846
1-(1,3-Benzodioxol-5-ylmethylthio)-[1,2,4]triazolo[4,3-a]quinoline
CID 2056177
1-[2-(2-Fluorophenoxy)ethylsulfanyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 4796871
3-[(2,4-Difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
CID 56670209
3-Benzylsulfanyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
CID 56677036
3-[(2,6-Difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1,2,4-triazole
CID 56680364

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline (CID 2056178) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline is c1ccc2c(c1)ccc1nnc(SCc3ccc4c(c3)OCCO4)n12.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is JZVWDKDNDLCCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-2-4-15-14(3-1)6-8-18-20-21-19(22(15)18)25-12-13-5-7-16-17(11-13)24-10-9-23-16/h1-8,11H,9-10,12H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 349.42 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 2056178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).