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

C14H15N3O3S — CID 135399124

IUPACethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C14H15N3O3S/c1-2-20-12(18)9-21-14-15-13(19)11(16-17-14)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,15,17,19)
InChIKeyACEQMBSIBANWKQ-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.41
Rot. Bonds6

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

ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate (PubChem CID 135399124) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
PubChem CID135399124
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Nameethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C14H15N3O3S/c1-2-20-12(18)9-21-14-15-13(19)11(16-17-14)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,15,17,19)
InChIKeyACEQMBSIBANWKQ-UHFFFAOYSA-N
XLogP1.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate (CID 135399124) is ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
The InChIKey is ACEQMBSIBANWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-2-20-12(18)9-21-14-15-13(19)11(16-17-14)8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,15,17,19).
What are the key properties of ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate?
ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate has a molecular weight of 305.36 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 135399124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).