3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one

C14H15N3O2S — CID 135500435

IUPAC3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one
SMILESCCc1ccc(C(=O)CSc2nnc(C)c(=O)[nH]2)cc1
InChIInChI=1S/C14H15N3O2S/c1-3-10-4-6-11(7-5-10)12(18)8-20-14-15-13(19)9(2)16-17-14/h4-7H,3,8H2,1-2H3,(H,15,17,19)
InChIKeyJNQHBNCHPNDALK-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.01
Rot. Bonds5

About 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one

3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135500435) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135500435
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one
SMILESCCc1ccc(C(=O)CSc2nnc(C)c(=O)[nH]2)cc1
InChIInChI=1S/C14H15N3O2S/c1-3-10-4-6-11(7-5-10)12(18)8-20-14-15-13(19)9(2)16-17-14/h4-7H,3,8H2,1-2H3,(H,15,17,19)
InChIKeyJNQHBNCHPNDALK-UHFFFAOYSA-N
XLogP2.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one (CID 135500435) is 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one is CCc1ccc(C(=O)CSc2nnc(C)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is JNQHBNCHPNDALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-3-10-4-6-11(7-5-10)12(18)8-20-14-15-13(19)9(2)16-17-14/h4-7H,3,8H2,1-2H3,(H,15,17,19).
What are the key properties of 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 289.36 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135500435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).