pentyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate

C16H19N3O3S — CID 135468506

IUPACpentyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCCCCCOC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H19N3O3S/c1-2-3-7-10-22-13(20)11-23-16-17-15(21)14(18-19-16)12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,(H,17,19,21)
InChIKeyXRZYGGNAQAJSHE-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.66
Rot. Bonds8

About pentyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate

pentyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate (PubChem CID 135468506) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is pentyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepentyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
PubChem CID135468506
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Namepentyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCCCCCOC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H19N3O3S/c1-2-3-7-10-22-13(20)11-23-16-17-15(21)14(18-19-16)12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,(H,17,19,21)
InChIKeyXRZYGGNAQAJSHE-UHFFFAOYSA-N
XLogP2.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.66
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 pentyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The IUPAC name of pentyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate (CID 135468506) is pentyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate.
What is the SMILES notation for pentyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The canonical SMILES for pentyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate is CCCCCOC(=O)CSc1nnc(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of pentyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The InChIKey is XRZYGGNAQAJSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-2-3-7-10-22-13(20)11-23-16-17-15(21)14(18-19-16)12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3,(H,17,19,21).
What are the key properties of pentyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
pentyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate has a molecular weight of 333.41 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 135468506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).