diethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium

C24H30N5S+ — CID 7473324

IUPACdiethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium
SMILESCC[NH+](CC)CCSc1nnc2c3cc(C)ccc3n(CCc3ccccc3)c2n1
InChIInChI=1S/C24H29N5S/c1-4-28(5-2)15-16-30-24-25-23-22(26-27-24)20-17-18(3)11-12-21(20)29(23)14-13-19-9-7-6-8-10-19/h6-12,17H,4-5,13-16H2,1-3H3/p+1
InChIKeyXPIGVMJMBIWYBG-UHFFFAOYSA-O
MW420.61 g/mol
LogP3.55
Rot. Bonds9

About diethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium

diethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium (PubChem CID 7473324) has the molecular formula C24H30N5S+ and a molecular weight of 420.61 g/mol. Its IUPAC name is diethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium
PubChem CID7473324
Molecular FormulaC24H30N5S+
Molecular Weight420.61 g/mol
Exact Mass420.22
IUPAC Namediethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium
SMILESCC[NH+](CC)CCSc1nnc2c3cc(C)ccc3n(CCc3ccccc3)c2n1
InChIInChI=1S/C24H29N5S/c1-4-28(5-2)15-16-30-24-25-23-22(26-27-24)20-17-18(3)11-12-21(20)29(23)14-13-19-9-7-6-8-10-19/h6-12,17H,4-5,13-16H2,1-3H3/p+1
InChIKeyXPIGVMJMBIWYBG-UHFFFAOYSA-O
XLogP3.55
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.61
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze diethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium with MolForge

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Related Compounds

3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
CID 6412387
5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 6411380
8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 6412016
8-fluoro-3-(2-phenylethylsulfanyl)-5-propyl-[1,2,4]triazino[5,6-b]indole
CID 22332795
5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 6400963
3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
CID 6415067
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
CID 6417094
3-benzylsulfanyl-5-ethyl-[1,2,4]triazino[5,6-b]indole
CID 5308853
9-methyl-6-propylindolo[3,2-b]quinoxaline
CID 753381
N,N-diethyl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanamine
CID 3159332
6-benzyl-9-methylindolo[3,2-b]quinoxaline
CID 753384
N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42738861

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium?
The IUPAC name of diethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium (CID 7473324) is diethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium?
The canonical SMILES for diethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium is CC[NH+](CC)CCSc1nnc2c3cc(C)ccc3n(CCc3ccccc3)c2n1.
What is the InChIKey of diethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium?
The InChIKey is XPIGVMJMBIWYBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H29N5S/c1-4-28(5-2)15-16-30-24-25-23-22(26-27-24)20-17-18(3)11-12-21(20)29(23)14-13-19-9-7-6-8-10-19/h6-12,17H,4-5,13-16H2,1-3H3/p+1.
What are the key properties of diethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium?
diethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium has a molecular weight of 420.61 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium is sourced from PubChem (CID 7473324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).