8-methyl-5-propyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione

C13H14N4S — CID 941411

IUPAC8-methyl-5-propyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESCCCn1c2ccc(C)cc2c2n[nH]c(=S)nc21
InChIInChI=1S/C13H14N4S/c1-3-6-17-10-5-4-8(2)7-9(10)11-12(17)14-13(18)16-15-11/h4-5,7H,3,6H2,1-2H3,(H,14,16,18)
InChIKeyXYQNZKJFVKLKFG-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.36
Rot. Bonds2

About 8-methyl-5-propyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione

8-methyl-5-propyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione (PubChem CID 941411) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 8-methyl-5-propyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione.

Molecular Properties

Compound Name8-methyl-5-propyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
PubChem CID941411
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name8-methyl-5-propyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
SMILESCCCn1c2ccc(C)cc2c2n[nH]c(=S)nc21
InChIInChI=1S/C13H14N4S/c1-3-6-17-10-5-4-8(2)7-9(10)11-12(17)14-13(18)16-15-11/h4-5,7H,3,6H2,1-2H3,(H,14,16,18)
InChIKeyXYQNZKJFVKLKFG-UHFFFAOYSA-N
XLogP3.36
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.36
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
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

Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-propyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The IUPAC name of 8-methyl-5-propyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione (CID 941411) is 8-methyl-5-propyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione.
What is the SMILES notation for 8-methyl-5-propyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The canonical SMILES for 8-methyl-5-propyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione is CCCn1c2ccc(C)cc2c2n[nH]c(=S)nc21.
What is the InChIKey of 8-methyl-5-propyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
The InChIKey is XYQNZKJFVKLKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-3-6-17-10-5-4-8(2)7-9(10)11-12(17)14-13(18)16-15-11/h4-5,7H,3,6H2,1-2H3,(H,14,16,18).
What are the key properties of 8-methyl-5-propyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione?
8-methyl-5-propyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione has a molecular weight of 258.35 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-propyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione is sourced from PubChem (CID 941411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).