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

C15H17N3O3S — CID 135840444

IUPACpropyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCCCOC(=O)CSc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H17N3O3S/c1-2-8-21-13(19)10-22-15-16-14(20)12(17-18-15)9-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,18,20)
InChIKeySWRJXOPNLDQFQJ-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.80
Rot. Bonds7

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

propyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate (PubChem CID 135840444) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is propyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
PubChem CID135840444
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Namepropyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCCCOC(=O)CSc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C15H17N3O3S/c1-2-8-21-13(19)10-22-15-16-14(20)12(17-18-15)9-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,18,20)
InChIKeySWRJXOPNLDQFQJ-UHFFFAOYSA-N
XLogP1.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The IUPAC name of propyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate (CID 135840444) is propyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate.
What is the SMILES notation for propyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The canonical SMILES for propyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate is CCCOC(=O)CSc1nnc(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of propyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The InChIKey is SWRJXOPNLDQFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-2-8-21-13(19)10-22-15-16-14(20)12(17-18-15)9-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,18,20).
What are the key properties of propyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
propyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate has a molecular weight of 319.39 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 135840444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).