4-amino-3-(3-aminopropylsulfanyl)-1,2,4-triazin-5-one

C6H11N5OS — CID 28915719

IUPAC4-amino-3-(3-aminopropylsulfanyl)-1,2,4-triazin-5-one
SMILESNCCCSc1nncc(=O)n1N
InChIInChI=1S/C6H11N5OS/c7-2-1-3-13-6-10-9-4-5(12)11(6)8/h4H,1-3,7-8H2
InChIKeyRDUIFKAHRVKLGU-UHFFFAOYSA-N
MW201.25 g/mol
LogP-1.21
Rot. Bonds4

About 4-amino-3-(3-aminopropylsulfanyl)-1,2,4-triazin-5-one

4-amino-3-(3-aminopropylsulfanyl)-1,2,4-triazin-5-one (PubChem CID 28915719) has the molecular formula C6H11N5OS and a molecular weight of 201.25 g/mol. Its IUPAC name is 4-amino-3-(3-aminopropylsulfanyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-(3-aminopropylsulfanyl)-1,2,4-triazin-5-one
PubChem CID28915719
Molecular FormulaC6H11N5OS
Molecular Weight201.25 g/mol
Exact Mass201.07
IUPAC Name4-amino-3-(3-aminopropylsulfanyl)-1,2,4-triazin-5-one
SMILESNCCCSc1nncc(=O)n1N
InChIInChI=1S/C6H11N5OS/c7-2-1-3-13-6-10-9-4-5(12)11(6)8/h4H,1-3,7-8H2
InChIKeyRDUIFKAHRVKLGU-UHFFFAOYSA-N
XLogP-1.21
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]propoxy]benzoic acid
CID 28916267
4-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7196836
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
CID 86262381
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 39757476
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7196736
3-(3-aminopropylsulfanyl)-5-(2-methylpropyl)-1,2,4-triazol-4-amine
CID 28915799
3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine
CID 28915797
3-(3-aminopropylsulfanyl)-5-(ethylsulfanylmethyl)-1,2,4-triazol-4-amine
CID 28915819
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 39757702
3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine
CID 28915821
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 39757479
2-[(4-amino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 7196821

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-aminopropylsulfanyl)-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-(3-aminopropylsulfanyl)-1,2,4-triazin-5-one (CID 28915719) is 4-amino-3-(3-aminopropylsulfanyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-(3-aminopropylsulfanyl)-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-(3-aminopropylsulfanyl)-1,2,4-triazin-5-one is NCCCSc1nncc(=O)n1N.
What is the InChIKey of 4-amino-3-(3-aminopropylsulfanyl)-1,2,4-triazin-5-one?
The InChIKey is RDUIFKAHRVKLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5OS/c7-2-1-3-13-6-10-9-4-5(12)11(6)8/h4H,1-3,7-8H2.
What are the key properties of 4-amino-3-(3-aminopropylsulfanyl)-1,2,4-triazin-5-one?
4-amino-3-(3-aminopropylsulfanyl)-1,2,4-triazin-5-one has a molecular weight of 201.25 g/mol, XLogP of -1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-aminopropylsulfanyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 28915719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).