2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide

C16H19N5O4S2 — CID 46659929

IUPAC2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
SMILESCn1c(SCC(=O)NC(=O)Nc2ccccc2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N5O4S2/c1-21-14(11-7-8-27(24,25)10-11)19-20-16(21)26-9-13(22)18-15(23)17-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,17,18,22,23)
InChIKeyZIQNVVMZRAMEDQ-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.16
Rot. Bonds5

About 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide

2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide (PubChem CID 46659929) has the molecular formula C16H19N5O4S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
PubChem CID46659929
Molecular FormulaC16H19N5O4S2
Molecular Weight409.49 g/mol
Exact Mass409.09
IUPAC Name2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
SMILESCn1c(SCC(=O)NC(=O)Nc2ccccc2)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N5O4S2/c1-21-14(11-7-8-27(24,25)10-11)19-20-16(21)26-9-13(22)18-15(23)17-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,17,18,22,23)
InChIKeyZIQNVVMZRAMEDQ-UHFFFAOYSA-N
XLogP1.16
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 46675791
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9389724
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9389728
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 16575899
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 46407024
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 17463959
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 46659735
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 9389633
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41081972
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone
CID 46659764
N-cyclopropyl-2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46659646
1-(3,4-dimethylphenyl)-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41048448

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide?
The IUPAC name of 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide (CID 46659929) is 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide.
What is the SMILES notation for 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide?
The canonical SMILES for 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide is Cn1c(SCC(=O)NC(=O)Nc2ccccc2)nnc1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide?
The InChIKey is ZIQNVVMZRAMEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4S2/c1-21-14(11-7-8-27(24,25)10-11)19-20-16(21)26-9-13(22)18-15(23)17-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H2,17,18,22,23).
What are the key properties of 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide?
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide has a molecular weight of 409.49 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 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-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide is sourced from PubChem (CID 46659929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).