4-amino-3-hexylsulfanyl-6-phenyl-1,2,4-triazin-5-one

C15H20N4OS — CID 21422679

IUPAC4-amino-3-hexylsulfanyl-6-phenyl-1,2,4-triazin-5-one
SMILESCCCCCCSc1nnc(-c2ccccc2)c(=O)n1N
InChIInChI=1S/C15H20N4OS/c1-2-3-4-8-11-21-15-18-17-13(14(20)19(15)16)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11,16H2,1H3
InChIKeyMQQRINZHIIXTFL-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.69
Rot. Bonds7

About 4-amino-3-hexylsulfanyl-6-phenyl-1,2,4-triazin-5-one

4-amino-3-hexylsulfanyl-6-phenyl-1,2,4-triazin-5-one (PubChem CID 21422679) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-amino-3-hexylsulfanyl-6-phenyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-hexylsulfanyl-6-phenyl-1,2,4-triazin-5-one
PubChem CID21422679
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name4-amino-3-hexylsulfanyl-6-phenyl-1,2,4-triazin-5-one
SMILESCCCCCCSc1nnc(-c2ccccc2)c(=O)n1N
InChIInChI=1S/C15H20N4OS/c1-2-3-4-8-11-21-15-18-17-13(14(20)19(15)16)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11,16H2,1H3
InChIKeyMQQRINZHIIXTFL-UHFFFAOYSA-N
XLogP2.69
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-hexylsulfanyl-6-phenyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-hexylsulfanyl-6-phenyl-1,2,4-triazin-5-one (CID 21422679) is 4-amino-3-hexylsulfanyl-6-phenyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-hexylsulfanyl-6-phenyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-hexylsulfanyl-6-phenyl-1,2,4-triazin-5-one is CCCCCCSc1nnc(-c2ccccc2)c(=O)n1N.
What is the InChIKey of 4-amino-3-hexylsulfanyl-6-phenyl-1,2,4-triazin-5-one?
The InChIKey is MQQRINZHIIXTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-2-3-4-8-11-21-15-18-17-13(14(20)19(15)16)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11,16H2,1H3.
What are the key properties of 4-amino-3-hexylsulfanyl-6-phenyl-1,2,4-triazin-5-one?
4-amino-3-hexylsulfanyl-6-phenyl-1,2,4-triazin-5-one has a molecular weight of 304.42 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-hexylsulfanyl-6-phenyl-1,2,4-triazin-5-one is sourced from PubChem (CID 21422679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).