1-methyl-4-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoxaline

C18H16N4S — CID 50743321

IUPAC1-methyl-4-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1cccc(CSc2nc3ccccc3n3c(C)nnc23)c1
InChIInChI=1S/C18H16N4S/c1-12-6-5-7-14(10-12)11-23-18-17-21-20-13(2)22(17)16-9-4-3-8-15(16)19-18/h3-10H,11H2,1-2H3
InChIKeyBQUULWNQFMQTSJ-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.19
Rot. Bonds3

About 1-methyl-4-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoxaline

1-methyl-4-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 50743321) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-methyl-4-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name1-methyl-4-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID50743321
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name1-methyl-4-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1cccc(CSc2nc3ccccc3n3c(C)nnc23)c1
InChIInChI=1S/C18H16N4S/c1-12-6-5-7-14(10-12)11-23-18-17-21-20-13(2)22(17)16-9-4-3-8-15(16)19-18/h3-10H,11H2,1-2H3
InChIKeyBQUULWNQFMQTSJ-UHFFFAOYSA-N
XLogP4.19
TPSA43.08 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 ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 1-methyl-4-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoxaline (CID 50743321) is 1-methyl-4-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 1-methyl-4-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 1-methyl-4-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoxaline is Cc1cccc(CSc2nc3ccccc3n3c(C)nnc23)c1.
What is the InChIKey of 1-methyl-4-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is BQUULWNQFMQTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-12-6-5-7-14(10-12)11-23-18-17-21-20-13(2)22(17)16-9-4-3-8-15(16)19-18/h3-10H,11H2,1-2H3.
What are the key properties of 1-methyl-4-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoxaline?
1-methyl-4-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 320.42 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 50743321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).