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

C17H14N4S — CID 700555

IUPAC5-(2-phenylethyl)-2H-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESS=c1nc2c(n[nH]1)c1ccccc1n2CCc1ccccc1
InChIInChI=1S/C17H14N4S/c22-17-18-16-15(19-20-17)13-8-4-5-9-14(13)21(16)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,20,22)
InChIKeyJZMKJONDRDUVGT-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.88
Rot. Bonds3

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

5-(2-phenylethyl)-2H-[1,2,4]triazino[5,6-b]indole-3-thione (PubChem CID 700555) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-(2-phenylethyl)-2H-[1,2,4]triazino[5,6-b]indole-3-thione.

Molecular Properties

Compound Name5-(2-phenylethyl)-2H-[1,2,4]triazino[5,6-b]indole-3-thione
PubChem CID700555
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name5-(2-phenylethyl)-2H-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESS=c1nc2c(n[nH]1)c1ccccc1n2CCc1ccccc1
InChIInChI=1S/C17H14N4S/c22-17-18-16-15(19-20-17)13-8-4-5-9-14(13)21(16)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,20,22)
InChIKeyJZMKJONDRDUVGT-UHFFFAOYSA-N
XLogP3.88
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.88
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-(2-phenylethyl)-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The IUPAC name of 5-(2-phenylethyl)-2H-[1,2,4]triazino[5,6-b]indole-3-thione (CID 700555) is 5-(2-phenylethyl)-2H-[1,2,4]triazino[5,6-b]indole-3-thione.
What is the SMILES notation for 5-(2-phenylethyl)-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The canonical SMILES for 5-(2-phenylethyl)-2H-[1,2,4]triazino[5,6-b]indole-3-thione is S=c1nc2c(n[nH]1)c1ccccc1n2CCc1ccccc1.
What is the InChIKey of 5-(2-phenylethyl)-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The InChIKey is JZMKJONDRDUVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c22-17-18-16-15(19-20-17)13-8-4-5-9-14(13)21(16)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,20,22).
What are the key properties of 5-(2-phenylethyl)-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
5-(2-phenylethyl)-2H-[1,2,4]triazino[5,6-b]indole-3-thione has a molecular weight of 306.39 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethyl)-2H-[1,2,4]triazino[5,6-b]indole-3-thione is sourced from PubChem (CID 700555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).