6-(2-aminophenyl)-3-heptylsulfanyl-4H-1,2,4-triazin-5-one

C16H22N4OS — CID 135472747

IUPAC6-(2-aminophenyl)-3-heptylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCCCCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1
InChIInChI=1S/C16H22N4OS/c1-2-3-4-5-8-11-22-16-18-15(21)14(19-20-16)12-9-6-7-10-13(12)17/h6-7,9-10H,2-5,8,11,17H2,1H3,(H,18,20,21)
InChIKeyHTEVUIFIPQXZPI-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.48
Rot. Bonds8

About 6-(2-aminophenyl)-3-heptylsulfanyl-4H-1,2,4-triazin-5-one

6-(2-aminophenyl)-3-heptylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135472747) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 6-(2-aminophenyl)-3-heptylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-aminophenyl)-3-heptylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135472747
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name6-(2-aminophenyl)-3-heptylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCCCCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1
InChIInChI=1S/C16H22N4OS/c1-2-3-4-5-8-11-22-16-18-15(21)14(19-20-16)12-9-6-7-10-13(12)17/h6-7,9-10H,2-5,8,11,17H2,1H3,(H,18,20,21)
InChIKeyHTEVUIFIPQXZPI-UHFFFAOYSA-N
XLogP3.48
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-{2-[5-Hydroxy-3-(pentylsulfanyl)-1,2,4-triazin-6-YL]phenyl}acetamide
CID 135460602
N-{2-[3-(allylthio)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}propanamide
CID 135406746
N-{2-[5-hydroxy-3-(methylsulfanyl)-1,2,4-triazin-6-yl]phenyl}butanamide
CID 135427605
6-(2-Aminophenyl)-3-(propylthio)-1,2,4-triazin-5(4H)-one
CID 135449242
3-(Allylthio)-6-(2-amino-5-bromophenyl)-1,2,4-triazin-5-ol
CID 135504546
N-{2-[3-(ethylsulfanyl)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}propanamide
CID 135428287
6-(2-Aminophenyl)-3-[(4-methylbenzyl)thio]-1,2,4-triazin-5-ol
CID 135431162
N-{2-[3-(ethylthio)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}acetamide
CID 135467358
6-(2-aminophenyl)-3-(ethylthio)-1,2,4-triazin-5(4H)-one
CID 135470833
6-(2-aminophenyl)-3-(pentylsulfanyl)-1,2,4-triazin-5(2H)-one
CID 135478952
N-[2-(3-butylsulfanyl-5-oxo-2H-1,2,4-triazin-6-yl)phenyl]acetamide
CID 135401722
N-{2-[3-(ethylsulfanyl)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}butanamide
CID 135425360

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)-3-heptylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-aminophenyl)-3-heptylsulfanyl-4H-1,2,4-triazin-5-one (CID 135472747) is 6-(2-aminophenyl)-3-heptylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-aminophenyl)-3-heptylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-aminophenyl)-3-heptylsulfanyl-4H-1,2,4-triazin-5-one is CCCCCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1.
What is the InChIKey of 6-(2-aminophenyl)-3-heptylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is HTEVUIFIPQXZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-2-3-4-5-8-11-22-16-18-15(21)14(19-20-16)12-9-6-7-10-13(12)17/h6-7,9-10H,2-5,8,11,17H2,1H3,(H,18,20,21).
What are the key properties of 6-(2-aminophenyl)-3-heptylsulfanyl-4H-1,2,4-triazin-5-one?
6-(2-aminophenyl)-3-heptylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 318.45 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)-3-heptylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135472747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).