3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

C13H16N4O3S — CID 107785803

IUPAC3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCCCOc1cccc(N)c1
InChIInChI=1S/C13H16N4O3S/c1-17-13(15-11(18)12(19)16-17)21-7-3-6-20-10-5-2-4-9(14)8-10/h2,4-5,8H,3,6-7,14H2,1H3,(H,16,19)
InChIKeyBOCSHPROVWCHCP-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.61
Rot. Bonds6

About 3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785803) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107785803
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCCCOc1cccc(N)c1
InChIInChI=1S/C13H16N4O3S/c1-17-13(15-11(18)12(19)16-17)21-7-3-6-20-10-5-2-4-9(14)8-10/h2,4-5,8H,3,6-7,14H2,1H3,(H,16,19)
InChIKeyBOCSHPROVWCHCP-UHFFFAOYSA-N
XLogP0.61
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline
CID 43366255
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile
CID 107785941
3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243243
3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784417
3-(3-ethylsulfanylpropoxy)aniline
CID 43366378
1-[3-(3-aminophenoxy)propyl]-3-methylimidazol-2-one
CID 80579175
3-(3-tert-butylsulfanylpropoxy)aniline
CID 43174528
3-[2-(2,5-dimethyl-1,2,4-triazol-3-yl)ethoxy]aniline
CID 82475291
2-[3-(3-aminophenoxy)propyl]-5-methylpyridazin-3-one
CID 106548303
2-methyl-3-[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107784536
CID 6410764
CID 6410764

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107785803) is 3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCCCOc1cccc(N)c1.
What is the InChIKey of 3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is BOCSHPROVWCHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-17-13(15-11(18)12(19)16-17)21-7-3-6-20-10-5-2-4-9(14)8-10/h2,4-5,8H,3,6-7,14H2,1H3,(H,16,19).
What are the key properties of 3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 308.36 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminophenoxy)propylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).