3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole

C19H16N4O2S — CID 7262779

IUPAC3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole
SMILESCCn1c2ccccc2c2nnc(SCc3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C19H16N4O2S/c1-2-23-14-6-4-3-5-13(14)17-18(23)20-19(22-21-17)26-10-12-7-8-15-16(9-12)25-11-24-15/h3-9H,2,10-11H2,1H3
InChIKeySZNPAIHARZXOFH-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.02
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole (PubChem CID 7262779) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole
PubChem CID7262779
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole
SMILESCCn1c2ccccc2c2nnc(SCc3ccc4c(c3)OCO4)nc21
InChIInChI=1S/C19H16N4O2S/c1-2-23-14-6-4-3-5-13(14)17-18(23)20-19(22-21-17)26-10-12-7-8-15-16(9-12)25-11-24-15/h3-9H,2,10-11H2,1H3
InChIKeySZNPAIHARZXOFH-UHFFFAOYSA-N
XLogP4.02
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole
CID 5308853
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42737720
4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 7262780
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 6409303
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
N,N-dibenzyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6416564
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
CID 6417094
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 6403882
5-ethyl-3-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole
CID 7712320
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 2876179
N-(2-ethylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 7262813
1,3-benzodioxol-5-ylmethyl-[(9-ethylcarbazol-3-yl)methyl]azanium
CID 2165207

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole (CID 7262779) is 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole is CCn1c2ccccc2c2nnc(SCc3ccc4c(c3)OCO4)nc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole?
The InChIKey is SZNPAIHARZXOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-2-23-14-6-4-3-5-13(14)17-18(23)20-19(22-21-17)26-10-12-7-8-15-16(9-12)25-11-24-15/h3-9H,2,10-11H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole?
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole has a molecular weight of 364.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 7262779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).