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

C19H17N3O2S — CID 2789036

IUPACethyl 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C19H17N3O2S/c1-2-24-16(23)13-25-19-20-17(14-9-5-3-6-10-14)18(21-22-19)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyVCZXPVLGTNLHCV-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.86
Rot. Bonds6

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

ethyl 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetate (PubChem CID 2789036) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
PubChem CID2789036
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Nameethyl 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C19H17N3O2S/c1-2-24-16(23)13-25-19-20-17(14-9-5-3-6-10-14)18(21-22-19)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyVCZXPVLGTNLHCV-UHFFFAOYSA-N
XLogP3.86
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetate (CID 2789036) is ethyl 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of ethyl 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetate?
The InChIKey is VCZXPVLGTNLHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-2-24-16(23)13-25-19-20-17(14-9-5-3-6-10-14)18(21-22-19)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetate?
ethyl 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetate has a molecular weight of 351.43 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 2789036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).