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

C21H22N4S — CID 6415067

IUPAC3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
SMILESCC(C)CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1
InChIInChI=1S/C21H22N4S/c1-15(2)14-26-21-22-20-19(23-24-21)17-10-6-7-11-18(17)25(20)13-12-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3
InChIKeyNWNZJBMGFQGUOM-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.97
Rot. Bonds6

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

3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole (PubChem CID 6415067) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is 3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
PubChem CID6415067
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC Name3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
SMILESCC(C)CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1
InChIInChI=1S/C21H22N4S/c1-15(2)14-26-21-22-20-19(23-24-21)17-10-6-7-11-18(17)25(20)13-12-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3
InChIKeyNWNZJBMGFQGUOM-UHFFFAOYSA-N
XLogP4.97
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
8-methyl-5-(2-phenylethyl)-3-propan-2-ylsulfanyl-[1,2,4]triazino[5,6-b]indole
CID 6412016
1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
CID 6412469
1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
CID 5292061
3-butylsulfanyl-8-methyl-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
CID 6412387
N-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2893765
N-(furan-2-ylmethyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2894276
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-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42737576
N-(2-methylpropyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 46574265
N-(1,3-benzothiazol-2-yl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2894357

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole (CID 6415067) is 3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole is CC(C)CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1.
What is the InChIKey of 3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole?
The InChIKey is NWNZJBMGFQGUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S/c1-15(2)14-26-21-22-20-19(23-24-21)17-10-6-7-11-18(17)25(20)13-12-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3.
What are the key properties of 3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole?
3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole has a molecular weight of 362.50 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 6415067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).