5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole

C25H22N4S — CID 6411380

IUPAC5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
SMILESCc1ccc2c(c1)c1nnc(SCCc3ccccc3)nc1n2Cc1ccccc1
InChIInChI=1S/C25H22N4S/c1-18-12-13-22-21(16-18)23-24(29(22)17-20-10-6-3-7-11-20)26-25(28-27-23)30-15-14-19-8-4-2-5-9-19/h2-13,16H,14-15,17H2,1H3
InChIKeyNGIHRFGGXCBESE-UHFFFAOYSA-N
MW410.55 g/mol
LogP5.67
Rot. Bonds6

About 5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole

5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole (PubChem CID 6411380) has the molecular formula C25H22N4S and a molecular weight of 410.55 g/mol. Its IUPAC name is 5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
PubChem CID6411380
Molecular FormulaC25H22N4S
Molecular Weight410.55 g/mol
Exact Mass410.16
IUPAC Name5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
SMILESCc1ccc2c(c1)c1nnc(SCCc3ccccc3)nc1n2Cc1ccccc1
InChIInChI=1S/C25H22N4S/c1-18-12-13-22-21(16-18)23-24(29(22)17-20-10-6-3-7-11-20)26-25(28-27-23)30-15-14-19-8-4-2-5-9-19/h2-13,16H,14-15,17H2,1H3
InChIKeyNGIHRFGGXCBESE-UHFFFAOYSA-N
XLogP5.67
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 6400963
3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
CID 6412387
diethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium
CID 7473324
6-benzyl-9-methylindolo[3,2-b]quinoxaline
CID 753384
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
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
1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one
CID 42738171
5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 42805991
2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone
CID 42805985
2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]ethanone
CID 42658649
4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one
CID 42738182

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole (CID 6411380) is 5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole is Cc1ccc2c(c1)c1nnc(SCCc3ccccc3)nc1n2Cc1ccccc1.
What is the InChIKey of 5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
The InChIKey is NGIHRFGGXCBESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4S/c1-18-12-13-22-21(16-18)23-24(29(22)17-20-10-6-3-7-11-20)26-25(28-27-23)30-15-14-19-8-4-2-5-9-19/h2-13,16H,14-15,17H2,1H3.
What are the key properties of 5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole?
5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole has a molecular weight of 410.55 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 6411380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).