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

C18H16N4S — CID 6400963

IUPAC5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole
SMILESCSc1nnc2c3cc(C)ccc3n(Cc3ccccc3)c2n1
InChIInChI=1S/C18H16N4S/c1-12-8-9-15-14(10-12)16-17(19-18(23-2)21-20-16)22(15)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyHKXVOEHFQHSAGU-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.06
Rot. Bonds3

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

5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole (PubChem CID 6400963) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole
PubChem CID6400963
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole
SMILESCSc1nnc2c3cc(C)ccc3n(Cc3ccccc3)c2n1
InChIInChI=1S/C18H16N4S/c1-12-8-9-15-14(10-12)16-17(19-18(23-2)21-20-16)22(15)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyHKXVOEHFQHSAGU-UHFFFAOYSA-N
XLogP4.06
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-benzyl-8-methyl-3-(2-phenylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole
CID 6411380
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
3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
CID 6412387
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
diethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium
CID 7473324
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
2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-phenylethanone
CID 42805985
5-[(3-methylphenyl)methyl]-3-prop-2-ynylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 42805991
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]propan-1-one
CID 42658794
1-[4-[2-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one
CID 42658656
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-methylsulfanyl-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole (CID 6400963) is 5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole is CSc1nnc2c3cc(C)ccc3n(Cc3ccccc3)c2n1.
What is the InChIKey of 5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole?
The InChIKey is HKXVOEHFQHSAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-12-8-9-15-14(10-12)16-17(19-18(23-2)21-20-16)22(15)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3.
What are the key properties of 5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole?
5-benzyl-8-methyl-3-methylsulfanyl-[1,2,4]triazino[5,6-b]indole has a molecular weight of 320.42 g/mol, XLogP of 4.06, 3 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-methylsulfanyl-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 6400963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).