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

C13H13N3O2S — CID 2963012

IUPACethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1ncc(-c2ccccc2)nn1
InChIInChI=1S/C13H13N3O2S/c1-2-18-12(17)9-19-13-14-8-11(15-16-13)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyZQGAPNGSFYRCMF-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.19
Rot. Bonds5

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

ethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate (PubChem CID 2963012) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is ethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
PubChem CID2963012
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Nameethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1ncc(-c2ccccc2)nn1
InChIInChI=1S/C13H13N3O2S/c1-2-18-12(17)9-19-13-14-8-11(15-16-13)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
InChIKeyZQGAPNGSFYRCMF-UHFFFAOYSA-N
XLogP2.19
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-acetylphenyl) 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
CID 17308896
ethyl 4-methyl-2-[[2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 6491392
ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate
CID 118479880
ethyl 2-(2-phenylpyrimidin-4-yl)sulfanylacetate
CID 141154570
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
ethyl 2-(4-aminoquinazolin-2-yl)sulfanylacetate
CID 45482820
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
ethyl 2-(7-methyl-5-phenylpyrazolo[5,4-e][1,2,4]triazin-3-yl)sulfanylacetate
CID 13290921
ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 725222
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 16762730
ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1207068
ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate
CID 126389744

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate (CID 2963012) is ethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate is CCOC(=O)CSc1ncc(-c2ccccc2)nn1.
What is the InChIKey of ethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate?
The InChIKey is ZQGAPNGSFYRCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-18-12(17)9-19-13-14-8-11(15-16-13)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate?
ethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate has a molecular weight of 275.33 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 2963012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).