4-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]benzonitrile

C12H8N4O3S — CID 2364753

IUPAC4-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H8N4O3S/c13-5-7-1-3-8(4-2-7)9(17)6-20-11-10(18)14-12(19)16-15-11/h1-4H,6H2,(H2,14,16,18,19)
InChIKeyMKRHEFACHIYDFJ-UHFFFAOYSA-N
MW288.29 g/mol
LogP0.30
Rot. Bonds4

About 4-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]benzonitrile

4-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]benzonitrile (PubChem CID 2364753) has the molecular formula C12H8N4O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is 4-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]benzonitrile
PubChem CID2364753
Molecular FormulaC12H8N4O3S
Molecular Weight288.29 g/mol
Exact Mass288.03
IUPAC Name4-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H8N4O3S/c13-5-7-1-3-8(4-2-7)9(17)6-20-11-10(18)14-12(19)16-15-11/h1-4H,6H2,(H2,14,16,18,19)
InChIKeyMKRHEFACHIYDFJ-UHFFFAOYSA-N
XLogP0.30
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]benzonitrile?
The IUPAC name of 4-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]benzonitrile (CID 2364753) is 4-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]benzonitrile is N#Cc1ccc(C(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of 4-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]benzonitrile?
The InChIKey is MKRHEFACHIYDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3S/c13-5-7-1-3-8(4-2-7)9(17)6-20-11-10(18)14-12(19)16-15-11/h1-4H,6H2,(H2,14,16,18,19).
What are the key properties of 4-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]benzonitrile?
4-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]benzonitrile has a molecular weight of 288.29 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]benzonitrile is sourced from PubChem (CID 2364753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).