6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione

C12H11N3O3S — CID 717168

IUPAC6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione
SMILESCc1ccc(C(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H11N3O3S/c1-7-2-4-8(5-3-7)9(16)6-19-11-10(17)13-12(18)15-14-11/h2-5H,6H2,1H3,(H2,13,15,17,18)
InChIKeyHLQAMSDJEAVZHJ-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.74
Rot. Bonds4

About 6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione

6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione (PubChem CID 717168) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione
PubChem CID717168
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione
SMILESCc1ccc(C(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H11N3O3S/c1-7-2-4-8(5-3-7)9(16)6-19-11-10(17)13-12(18)15-14-11/h2-5H,6H2,1H3,(H2,13,15,17,18)
InChIKeyHLQAMSDJEAVZHJ-UHFFFAOYSA-N
XLogP0.74
TPSA95.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-phenacylsulfanyl-2H-1,2,4-triazine-3,5-dione
CID 646523
1,2,4-Triazine-3,5(2H,4H)-dione, 6-benzoylthio-
CID 273249
6-[2-(4-tert-butylphenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione
CID 2370916
4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]benzohydrazide
CID 2386030
6-[(4-methylphenyl)carbonylthio]-2H,4H-1,2,4-triazine-3,5-dione
CID 727936
S-(3,5-dihydroxy-1,2,4-triazin-6-yl) 3-methylbenzenecarbothioate
CID 727939
6-[2-(4-chlorophenyl)-2-oxoethylthio]-2H,4H-1,2,4-triazine-3,5-dione
CID 676837
6-[(4-tert-butylphenyl)methylsulfanyl]-2H-1,2,4-triazine-3,5-dione
CID 733753
6-((2-(4-bromophenyl)-2-oxoethyl)thio)-1,2,4-triazine-3,5(2H,4H)-dione
CID 2787142
6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione
CID 1403798
6-[(4-methylbenzyl)sulfanyl]-1,2,4-triazine-3,5(2H,4H)-dione
CID 728337
4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanylmethyl]-N-(propan-2-ylideneamino)benzamide
CID 4189320

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione (CID 717168) is 6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione is Cc1ccc(C(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of 6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione?
The InChIKey is HLQAMSDJEAVZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-7-2-4-8(5-3-7)9(16)6-19-11-10(17)13-12(18)15-14-11/h2-5H,6H2,1H3,(H2,13,15,17,18).
What are the key properties of 6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione?
6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione has a molecular weight of 277.31 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 717168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).