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

C16H12N4S — CID 695347

IUPAC5-benzyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESS=c1nc2c(n[nH]1)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C16H12N4S/c21-16-17-15-14(18-19-16)12-8-4-5-9-13(12)20(15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,19,21)
InChIKeyCMWAFGJNLNZSMR-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.69
Rot. Bonds2

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

5-benzyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione (PubChem CID 695347) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 5-benzyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione.

Molecular Properties

Compound Name5-benzyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
PubChem CID695347
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name5-benzyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESS=c1nc2c(n[nH]1)c1ccccc1n2Cc1ccccc1
InChIInChI=1S/C16H12N4S/c21-16-17-15-14(18-19-16)12-8-4-5-9-13(12)20(15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,19,21)
InChIKeyCMWAFGJNLNZSMR-UHFFFAOYSA-N
XLogP3.69
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-mercapto-5H-1,2,4-triazino(5,6-b)indole-5-acetic acid
CID 685919
5-Methyl-5H-as-triazino(5,6-b)indole-3-thiol
CID 685094
5-ethyl-8-methyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
CID 718205
5H-[1,2,4]Triazino[5,6-b]indole-3-thiol
CID 135403808
8-Fluoro-5-phenethyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 941673
5-benzyl-2-methyl-2,5-dihydro-3H-[1,2,4]triazino[5,6-b]indole-3-thione
CID 2816440
5-Methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ol
CID 776913
5-Allyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 685093
2,5-Dihydro-5-(2-phenylethyl)-3H-1,2,4-triazino[5,6-b]indole-3-thione
CID 700555
9-(2-Diethylamino-ethyl)-9H-1,3,4,9-tetraaza-fluorene-2-thiol
CID 937851
8-Methyl-5-propyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 941411
5-ethyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 752131

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The IUPAC name of 5-benzyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione (CID 695347) is 5-benzyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione.
What is the SMILES notation for 5-benzyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The canonical SMILES for 5-benzyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione is S=c1nc2c(n[nH]1)c1ccccc1n2Cc1ccccc1.
What is the InChIKey of 5-benzyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The InChIKey is CMWAFGJNLNZSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S/c21-16-17-15-14(18-19-16)12-8-4-5-9-13(12)20(15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,19,21).
What are the key properties of 5-benzyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
5-benzyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione has a molecular weight of 292.37 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione is sourced from PubChem (CID 695347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).