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

C13H14N4O3S — CID 3693654

IUPACethyl 2-[(4-amino-5-oxo-6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccc2)c(=O)n1N
InChIInChI=1S/C13H14N4O3S/c1-2-20-10(18)8-21-13-16-15-11(12(19)17(13)14)9-6-4-3-5-7-9/h3-7H,2,8,14H2,1H3
InChIKeyQDZHHCVSKIIPTQ-UHFFFAOYSA-N
MW306.35 g/mol
LogP0.67
Rot. Bonds5

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

ethyl 2-[(4-amino-5-oxo-6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate (PubChem CID 3693654) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is ethyl 2-[(4-amino-5-oxo-6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-5-oxo-6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
PubChem CID3693654
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Nameethyl 2-[(4-amino-5-oxo-6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccc2)c(=O)n1N
InChIInChI=1S/C13H14N4O3S/c1-2-20-10(18)8-21-13-16-15-11(12(19)17(13)14)9-6-4-3-5-7-9/h3-7H,2,8,14H2,1H3
InChIKeyQDZHHCVSKIIPTQ-UHFFFAOYSA-N
XLogP0.67
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-5-oxo-6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-amino-5-oxo-6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate (CID 3693654) is ethyl 2-[(4-amino-5-oxo-6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-amino-5-oxo-6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-amino-5-oxo-6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccccc2)c(=O)n1N.
What is the InChIKey of ethyl 2-[(4-amino-5-oxo-6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate?
The InChIKey is QDZHHCVSKIIPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-2-20-10(18)8-21-13-16-15-11(12(19)17(13)14)9-6-4-3-5-7-9/h3-7H,2,8,14H2,1H3.
What are the key properties of ethyl 2-[(4-amino-5-oxo-6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate?
ethyl 2-[(4-amino-5-oxo-6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate has a molecular weight of 306.35 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-5-oxo-6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 3693654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).