5-benzyl-6-ethyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione

C18H16N4S — CID 72710521

IUPAC5-benzyl-6-ethyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESCCc1cccc2c3n[nH]c(=S)nc3n(Cc3ccccc3)c12
InChIInChI=1S/C18H16N4S/c1-2-13-9-6-10-14-15-17(19-18(23)21-20-15)22(16(13)14)11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,19,21,23)
InChIKeyNKHHQAUJLLZWLH-UHFFFAOYSA-N
MW320.42 g/mol
LogP4.25
Rot. Bonds3

About 5-benzyl-6-ethyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione

5-benzyl-6-ethyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione (PubChem CID 72710521) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 5-benzyl-6-ethyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione.

Molecular Properties

Compound Name5-benzyl-6-ethyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
PubChem CID72710521
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name5-benzyl-6-ethyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESCCc1cccc2c3n[nH]c(=S)nc3n(Cc3ccccc3)c12
InChIInChI=1S/C18H16N4S/c1-2-13-9-6-10-14-15-17(19-18(23)21-20-15)22(16(13)14)11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,19,21,23)
InChIKeyNKHHQAUJLLZWLH-UHFFFAOYSA-N
XLogP4.25
TPSA46.50 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 ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-ethyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The IUPAC name of 5-benzyl-6-ethyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione (CID 72710521) is 5-benzyl-6-ethyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione.
What is the SMILES notation for 5-benzyl-6-ethyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The canonical SMILES for 5-benzyl-6-ethyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione is CCc1cccc2c3n[nH]c(=S)nc3n(Cc3ccccc3)c12.
What is the InChIKey of 5-benzyl-6-ethyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The InChIKey is NKHHQAUJLLZWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S/c1-2-13-9-6-10-14-15-17(19-18(23)21-20-15)22(16(13)14)11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,19,21,23).
What are the key properties of 5-benzyl-6-ethyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
5-benzyl-6-ethyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione has a molecular weight of 320.42 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-ethyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione is sourced from PubChem (CID 72710521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).