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

C12H14N4OS — CID 135449242

IUPAC6-(2-aminophenyl)-3-propylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1
InChIInChI=1S/C12H14N4OS/c1-2-7-18-12-14-11(17)10(15-16-12)8-5-3-4-6-9(8)13/h3-6H,2,7,13H2,1H3,(H,14,16,17)
InChIKeyBAMQKBCGVRSMBR-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.92
Rot. Bonds4

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

6-(2-aminophenyl)-3-propylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135449242) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 6-(2-aminophenyl)-3-propylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-aminophenyl)-3-propylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135449242
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name6-(2-aminophenyl)-3-propylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1
InChIInChI=1S/C12H14N4OS/c1-2-7-18-12-14-11(17)10(15-16-12)8-5-3-4-6-9(8)13/h3-6H,2,7,13H2,1H3,(H,14,16,17)
InChIKeyBAMQKBCGVRSMBR-UHFFFAOYSA-N
XLogP1.92
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-Amino-5-bromophenyl)-3-(prop-2-en-1-ylsulfanyl)-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-(heptylthio)-1,2,4-triazin-5-ol
CID 135472747
6-(2-aminophenyl)-3-(pentylsulfanyl)-1,2,4-triazin-5(2H)-one
CID 135478952
N-{2-[3-(butylsulfanyl)-5-hydroxy-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-propylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-aminophenyl)-3-propylsulfanyl-4H-1,2,4-triazin-5-one (CID 135449242) is 6-(2-aminophenyl)-3-propylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-aminophenyl)-3-propylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-aminophenyl)-3-propylsulfanyl-4H-1,2,4-triazin-5-one is CCCSc1nnc(-c2ccccc2N)c(=O)[nH]1.
What is the InChIKey of 6-(2-aminophenyl)-3-propylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is BAMQKBCGVRSMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-2-7-18-12-14-11(17)10(15-16-12)8-5-3-4-6-9(8)13/h3-6H,2,7,13H2,1H3,(H,14,16,17).
What are the key properties of 6-(2-aminophenyl)-3-propylsulfanyl-4H-1,2,4-triazin-5-one?
6-(2-aminophenyl)-3-propylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 262.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)-3-propylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135449242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).