2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone

C19H23N5O3S2 — CID 46435803

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc2nnc(SCC(=O)c3cc(C)n(C4CCS(=O)(=O)C4)c3C)n2c(C)n1
InChIInChI=1S/C19H23N5O3S2/c1-11-7-18-21-22-19(24(18)14(4)20-11)28-9-17(25)16-8-12(2)23(13(16)3)15-5-6-29(26,27)10-15/h7-8,15H,5-6,9-10H2,1-4H3
InChIKeyDLAVUNZRCRGDPF-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.49
Rot. Bonds5

About 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 46435803) has the molecular formula C19H23N5O3S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID46435803
Molecular FormulaC19H23N5O3S2
Molecular Weight433.56 g/mol
Exact Mass433.12
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc2nnc(SCC(=O)c3cc(C)n(C4CCS(=O)(=O)C4)c3C)n2c(C)n1
InChIInChI=1S/C19H23N5O3S2/c1-11-7-18-21-22-19(24(18)14(4)20-11)28-9-17(25)16-8-12(2)23(13(16)3)15-5-6-29(26,27)10-15/h7-8,15H,5-6,9-10H2,1-4H3
InChIKeyDLAVUNZRCRGDPF-UHFFFAOYSA-N
XLogP2.49
TPSA99.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone with MolForge

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Related Compounds

1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41138225
2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 46817360
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 7876727
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-methylsulfanylethanone
CID 94157805
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylethanone
CID 43034777
1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51193171
2-(2,6-dichlorophenyl)sulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 18085169
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-(2-hydroxyethylsulfanyl)ethanone
CID 9373097
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112777045
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 40987482
1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone
CID 25370839
2-cyclohexylsulfanyl-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 60588607

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 46435803) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc2nnc(SCC(=O)c3cc(C)n(C4CCS(=O)(=O)C4)c3C)n2c(C)n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is DLAVUNZRCRGDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S2/c1-11-7-18-21-22-19(24(18)14(4)20-11)28-9-17(25)16-8-12(2)23(13(16)3)15-5-6-29(26,27)10-15/h7-8,15H,5-6,9-10H2,1-4H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 433.56 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 46435803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).