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

C14H14ClN3O3S — CID 135478229

IUPACethyl 2-[[6-[(4-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C14H14ClN3O3S/c1-2-21-12(19)8-22-14-16-13(20)11(17-18-14)7-9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,18,20)
InChIKeyDXHYTXAVYQCBMT-UHFFFAOYSA-N
MW339.80 g/mol
LogP2.06
Rot. Bonds6

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

ethyl 2-[[6-[(4-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetate (PubChem CID 135478229) has the molecular formula C14H14ClN3O3S and a molecular weight of 339.80 g/mol. Its IUPAC name is ethyl 2-[[6-[(4-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-[(4-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetate
PubChem CID135478229
Molecular FormulaC14H14ClN3O3S
Molecular Weight339.80 g/mol
Exact Mass339.04
IUPAC Nameethyl 2-[[6-[(4-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C14H14ClN3O3S/c1-2-21-12(19)8-22-14-16-13(20)11(17-18-14)7-9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,18,20)
InChIKeyDXHYTXAVYQCBMT-UHFFFAOYSA-N
XLogP2.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[(4-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[6-[(4-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetate (CID 135478229) is ethyl 2-[[6-[(4-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[6-[(4-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[6-[(4-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[[6-[(4-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetate?
The InChIKey is DXHYTXAVYQCBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3S/c1-2-21-12(19)8-22-14-16-13(20)11(17-18-14)7-9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3,(H,16,18,20).
What are the key properties of ethyl 2-[[6-[(4-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetate?
ethyl 2-[[6-[(4-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetate has a molecular weight of 339.80 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[(4-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetate is sourced from PubChem (CID 135478229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).