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

C22H24N4S — CID 6412387

IUPAC3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
SMILESCCCCSc1nnc2c3cc(C)ccc3n(CCc3ccccc3)c2n1
InChIInChI=1S/C22H24N4S/c1-3-4-14-27-22-23-21-20(24-25-22)18-15-16(2)10-11-19(18)26(21)13-12-17-8-6-5-7-9-17/h5-11,15H,3-4,12-14H2,1-2H3
InChIKeyWTSMCWBKEDFNHJ-UHFFFAOYSA-N
MW376.53 g/mol
LogP5.42
Rot. Bonds7

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

3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole (PubChem CID 6412387) has the molecular formula C22H24N4S and a molecular weight of 376.53 g/mol. Its IUPAC name is 3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
PubChem CID6412387
Molecular FormulaC22H24N4S
Molecular Weight376.53 g/mol
Exact Mass376.17
IUPAC Name3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
SMILESCCCCSc1nnc2c3cc(C)ccc3n(CCc3ccccc3)c2n1
InChIInChI=1S/C22H24N4S/c1-3-4-14-27-22-23-21-20(24-25-22)18-15-16(2)10-11-19(18)26(21)13-12-17-8-6-5-7-9-17/h5-11,15H,3-4,12-14H2,1-2H3
InChIKeyWTSMCWBKEDFNHJ-UHFFFAOYSA-N
XLogP5.42
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.53
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diethyl-[2-[[8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethyl]azanium
CID 7473324
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
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
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
CID 6417094
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
9-methyl-6-propylindolo[3,2-b]quinoxaline
CID 753381
4-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propylbutanamide
CID 6413572
N,N-diethyl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanamine
CID 3159332

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole (CID 6412387) is 3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole is CCCCSc1nnc2c3cc(C)ccc3n(CCc3ccccc3)c2n1.
What is the InChIKey of 3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole?
The InChIKey is WTSMCWBKEDFNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4S/c1-3-4-14-27-22-23-21-20(24-25-22)18-15-16(2)10-11-19(18)26(21)13-12-17-8-6-5-7-9-17/h5-11,15H,3-4,12-14H2,1-2H3.
What are the key properties of 3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole?
3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole has a molecular weight of 376.53 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 6412387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).