3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole

C18H16N4S — CID 5308853

IUPAC3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole
SMILESCCn1c2ccccc2c2nnc(SCc3ccccc3)nc21
InChIInChI=1S/C18H16N4S/c1-2-22-15-11-7-6-10-14(15)16-17(22)19-18(21-20-16)23-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyIXHUXPBSFWTGTG-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.29
Rot. Bonds4

About 3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole

3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole (PubChem CID 5308853) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole
PubChem CID5308853
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole
SMILESCCn1c2ccccc2c2nnc(SCc3ccccc3)nc21
InChIInChI=1S/C18H16N4S/c1-2-22-15-11-7-6-10-14(15)16-17(22)19-18(21-20-16)23-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3
InChIKeyIXHUXPBSFWTGTG-UHFFFAOYSA-N
XLogP4.29
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-ethyl-[1,2,4]triazino[5,6-b]indole
CID 7262779
N,N-dibenzyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6416564
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
CID 40647161
4-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 7262780
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
5-ethyl-3-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-[1,2,4]triazino[5,6-b]indole
CID 7712321
3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
CID 6415067
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 6402913
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(methylcarbamoyl)acetamide
CID 6409239

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole (CID 5308853) is 3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole is CCn1c2ccccc2c2nnc(SCc3ccccc3)nc21.
What is the InChIKey of 3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole?
The InChIKey is IXHUXPBSFWTGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-2-22-15-11-7-6-10-14(15)16-17(22)19-18(21-20-16)23-12-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3.
What are the key properties of 3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole?
3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole has a molecular weight of 320.42 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 5308853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).