2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone

C16H19N3O3S3 — CID 24558629

IUPAC2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
SMILESC=CCn1c(SCC(=O)c2ccc(C)s2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O3S3/c1-3-7-19-15(12-6-8-25(21,22)10-12)17-18-16(19)23-9-13(20)14-5-4-11(2)24-14/h3-5,12H,1,6-10H2,2H3
InChIKeyFTQJLGONALLZFH-UHFFFAOYSA-N
MW397.55 g/mol
LogP2.71
Rot. Bonds7

About 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone

2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone (PubChem CID 24558629) has the molecular formula C16H19N3O3S3 and a molecular weight of 397.55 g/mol. Its IUPAC name is 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
PubChem CID24558629
Molecular FormulaC16H19N3O3S3
Molecular Weight397.55 g/mol
Exact Mass397.06
IUPAC Name2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
SMILESC=CCn1c(SCC(=O)c2ccc(C)s2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O3S3/c1-3-7-19-15(12-6-8-25(21,22)10-12)17-18-16(19)23-9-13(20)14-5-4-11(2)24-14/h3-5,12H,1,6-10H2,2H3
InChIKeyFTQJLGONALLZFH-UHFFFAOYSA-N
XLogP2.71
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone with MolForge

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Related Compounds

N-[2-[5-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide
CID 51263705
N-(5-chloro-2-pyridinyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24599185
2-[[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 43018140
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 43018132
N-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 45352925
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 43018118
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 31873361
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-naphthalen-1-ylethyl)acetamide
CID 24558661
3-[5-(2-phenoxyethylsulfanyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 43018141
(3R)-3-[5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 36792871
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 24558660
N-(2,6-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43018160

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone (CID 24558629) is 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone is C=CCn1c(SCC(=O)c2ccc(C)s2)nnc1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone?
The InChIKey is FTQJLGONALLZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S3/c1-3-7-19-15(12-6-8-25(21,22)10-12)17-18-16(19)23-9-13(20)14-5-4-11(2)24-14/h3-5,12H,1,6-10H2,2H3.
What are the key properties of 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone?
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone has a molecular weight of 397.55 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 24558629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).