1-(1,3-benzodioxol-5-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline

C18H13N3O2S — CID 2056177

IUPAC1-(1,3-benzodioxol-5-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
SMILESc1ccc2c(c1)ccc1nnc(SCc3ccc4c(c3)OCO4)n12
InChIInChI=1S/C18H13N3O2S/c1-2-4-14-13(3-1)6-8-17-19-20-18(21(14)17)24-10-12-5-7-15-16(9-12)23-11-22-15/h1-9H,10-11H2
InChIKeyQZQACWNROHCLSE-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.90
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline

1-(1,3-benzodioxol-5-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 2056177) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID2056177
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name1-(1,3-benzodioxol-5-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline
SMILESc1ccc2c(c1)ccc1nnc(SCc3ccc4c(c3)OCO4)n12
InChIInChI=1S/C18H13N3O2S/c1-2-4-14-13(3-1)6-8-17-19-20-18(21(14)17)24-10-12-5-7-15-16(9-12)23-11-22-15/h1-9H,10-11H2
InChIKeyQZQACWNROHCLSE-UHFFFAOYSA-N
XLogP3.90
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-Benzodioxol-5-Ylmethyl)-10-Fluoro[1,2,4]triazolo[1,5-C]quinazolin-2-Amine
CID 51037112
5-(1,3-Benzodioxol-5-Ylmethyl)[1,2,4]triazolo[1,5-C]quinazolin-2-Amine
CID 68106001
5-(1,3-benzodioxol-5-ylmethyl)-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine
CID 75277379
5-(1,3-Benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline-2,8-diamine
CID 51036677
5-Benzo[1,3]dioxol-5-ylmethyl-8-fluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-ylamine
CID 51036893
5-Benzo[1,3]dioxol-5-ylmethyl-8,10-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-ylamine
CID 51037522
N-Benzo[1,3]dioxol-5-ylmethyl-2-(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-acetamide
CID 1135678
1-{[(2,3-Dihydro-1,4-benzodioxin-6-yl)methyl]sulfanyl}-[1,2,4]triazolo[4,3-a]quinoline
CID 2056178
N-Benzo[1,3]dioxol-5-ylmethyl-2-(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-acetamide
CID 3186952
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
6-(1,3-benzodioxol-5-yl)-3-(pyridin-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663334

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline (CID 2056177) is 1-(1,3-benzodioxol-5-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline is c1ccc2c(c1)ccc1nnc(SCc3ccc4c(c3)OCO4)n12.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is QZQACWNROHCLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c1-2-4-14-13(3-1)6-8-17-19-20-18(21(14)17)24-10-12-5-7-15-16(9-12)23-11-22-15/h1-9H,10-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline?
1-(1,3-benzodioxol-5-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 335.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 2056177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).