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

C17H14N4S — CID 2816440

IUPAC5-benzyl-2-methyl-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESCn1nc2c3ccccc3n(Cc3ccccc3)c2nc1=S
InChIInChI=1S/C17H14N4S/c1-20-17(22)18-16-15(19-20)13-9-5-6-10-14(13)21(16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyHFWRGWATYQFQHZ-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.70
Rot. Bonds2

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

5-benzyl-2-methyl-[1,2,4]triazino[5,6-b]indole-3-thione (PubChem CID 2816440) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-benzyl-2-methyl-[1,2,4]triazino[5,6-b]indole-3-thione.

Molecular Properties

Compound Name5-benzyl-2-methyl-[1,2,4]triazino[5,6-b]indole-3-thione
PubChem CID2816440
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name5-benzyl-2-methyl-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESCn1nc2c3ccccc3n(Cc3ccccc3)c2nc1=S
InChIInChI=1S/C17H14N4S/c1-20-17(22)18-16-15(19-20)13-9-5-6-10-14(13)21(16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyHFWRGWATYQFQHZ-UHFFFAOYSA-N
XLogP3.70
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-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
5-benzyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 695347
2,5-Dihydro-5-propyl-3H-1,2,4-triazino[5,6-b]indole-3-thione
CID 694569

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-methyl-[1,2,4]triazino[5,6-b]indole-3-thione?
The IUPAC name of 5-benzyl-2-methyl-[1,2,4]triazino[5,6-b]indole-3-thione (CID 2816440) is 5-benzyl-2-methyl-[1,2,4]triazino[5,6-b]indole-3-thione.
What is the SMILES notation for 5-benzyl-2-methyl-[1,2,4]triazino[5,6-b]indole-3-thione?
The canonical SMILES for 5-benzyl-2-methyl-[1,2,4]triazino[5,6-b]indole-3-thione is Cn1nc2c3ccccc3n(Cc3ccccc3)c2nc1=S.
What is the InChIKey of 5-benzyl-2-methyl-[1,2,4]triazino[5,6-b]indole-3-thione?
The InChIKey is HFWRGWATYQFQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c1-20-17(22)18-16-15(19-20)13-9-5-6-10-14(13)21(16)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of 5-benzyl-2-methyl-[1,2,4]triazino[5,6-b]indole-3-thione?
5-benzyl-2-methyl-[1,2,4]triazino[5,6-b]indole-3-thione has a molecular weight of 306.39 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-methyl-[1,2,4]triazino[5,6-b]indole-3-thione is sourced from PubChem (CID 2816440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).