3-[(2,5-dimethylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole

C18H16N4S — CID 8916968

IUPAC3-[(2,5-dimethylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
SMILESCc1ccc(C)c(CSc2nnc3c(n2)[nH]c2ccccc23)c1
InChIInChI=1S/C18H16N4S/c1-11-7-8-12(2)13(9-11)10-23-18-20-17-16(21-22-18)14-5-3-4-6-15(14)19-17/h3-9H,10H2,1-2H3,(H,19,20,22)
InChIKeyRUPCHZPSKYETTM-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.42
Rot. Bonds3

About 3-[(2,5-dimethylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole

3-[(2,5-dimethylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole (PubChem CID 8916968) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
PubChem CID8916968
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name3-[(2,5-dimethylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
SMILESCc1ccc(C)c(CSc2nnc3c(n2)[nH]c2ccccc23)c1
InChIInChI=1S/C18H16N4S/c1-11-7-8-12(2)13(9-11)10-23-18-20-17-16(21-22-18)14-5-3-4-6-15(14)19-17/h3-9H,10H2,1-2H3,(H,19,20,22)
InChIKeyRUPCHZPSKYETTM-UHFFFAOYSA-N
XLogP4.42
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917103
N-(3-fluoro-4-methylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6413845
methyl 4-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)benzoate
CID 5292677
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-methyl-5H-[1,2,4]triazino[5,6-b]indole
CID 19209164
3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one
CID 6414090
2-[(2,5-dimethylphenyl)methylsulfanyl]-1H-benzimidazole
CID 899259
ethane;3-methyl-5H-[1,2,4]triazino[5,6-b]indole
CID 91259298
1-(4-methyl-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 6414637
2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]benzonitrile
CID 118719769
N-methyl-N-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 23827369
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 17444722
7-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 8916553

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole (CID 8916968) is 3-[(2,5-dimethylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole is Cc1ccc(C)c(CSc2nnc3c(n2)[nH]c2ccccc23)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
The InChIKey is RUPCHZPSKYETTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-11-7-8-12(2)13(9-11)10-23-18-20-17-16(21-22-18)14-5-3-4-6-15(14)19-17/h3-9H,10H2,1-2H3,(H,19,20,22).
What are the key properties of 3-[(2,5-dimethylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole?
3-[(2,5-dimethylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole has a molecular weight of 320.42 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 8916968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).