N-(1,1-dioxothiolan-3-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide

C22H22N4O3S2 — CID 6412821

IUPACN-(1,1-dioxothiolan-3-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H22N4O3S2/c1-26(18-12-13-31(28,29)15-18)19(27)14-30-22-23-20(16-8-4-2-5-9-16)21(24-25-22)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
InChIKeyGDPODPKDWOVPHW-UHFFFAOYSA-N
MW454.58 g/mol
LogP2.94
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 6412821) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide
PubChem CID6412821
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H22N4O3S2/c1-26(18-12-13-31(28,29)15-18)19(27)14-30-22-23-20(16-8-4-2-5-9-16)21(24-25-22)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
InChIKeyGDPODPKDWOVPHW-UHFFFAOYSA-N
XLogP2.94
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide (CID 6412821) is N-(1,1-dioxothiolan-3-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide is CN(C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is GDPODPKDWOVPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-26(18-12-13-31(28,29)15-18)19(27)14-30-22-23-20(16-8-4-2-5-9-16)21(24-25-22)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 454.58 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 6412821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).