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

C14H18N4OS — CID 135478952

IUPAC6-(2-aminophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1
InChIInChI=1S/C14H18N4OS/c1-2-3-6-9-20-14-16-13(19)12(17-18-14)10-7-4-5-8-11(10)15/h4-5,7-8H,2-3,6,9,15H2,1H3,(H,16,18,19)
InChIKeyRBFIZQCOXQHOEL-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.70
Rot. Bonds6

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

6-(2-aminophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135478952) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 6-(2-aminophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-aminophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135478952
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name6-(2-aminophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1
InChIInChI=1S/C14H18N4OS/c1-2-3-6-9-20-14-16-13(19)12(17-18-14)10-7-4-5-8-11(10)15/h4-5,7-8H,2-3,6,9,15H2,1H3,(H,16,18,19)
InChIKeyRBFIZQCOXQHOEL-UHFFFAOYSA-N
XLogP2.70
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-aminophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one (CID 135478952) is 6-(2-aminophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-aminophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-aminophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one is CCCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1.
What is the InChIKey of 6-(2-aminophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is RBFIZQCOXQHOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-2-3-6-9-20-14-16-13(19)12(17-18-14)10-7-4-5-8-11(10)15/h4-5,7-8H,2-3,6,9,15H2,1H3,(H,16,18,19).
What are the key properties of 6-(2-aminophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one?
6-(2-aminophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 290.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)-3-pentylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135478952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).