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

C9H14N4O4S2 — CID 9376761

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)n[nH]c1=O
InChIInChI=1S/C9H14N4O4S2/c1-13-8(15)11-12-9(13)18-4-7(14)10-6-2-3-19(16,17)5-6/h6H,2-5H2,1H3,(H,10,14)(H,11,15)/t6-/m1/s1
InChIKeyYNQGYYMOKYWGPT-ZCFIWIBFSA-N
MW306.37 g/mol
LogP-1.50
Rot. Bonds4

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

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 9376761) has the molecular formula C9H14N4O4S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID9376761
Molecular FormulaC9H14N4O4S2
Molecular Weight306.37 g/mol
Exact Mass306.05
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)n[nH]c1=O
InChIInChI=1S/C9H14N4O4S2/c1-13-8(15)11-12-9(13)18-4-7(14)10-6-2-3-19(16,17)5-6/h6H,2-5H2,1H3,(H,10,14)(H,11,15)/t6-/m1/s1
InChIKeyYNQGYYMOKYWGPT-ZCFIWIBFSA-N
XLogP-1.50
TPSA113.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 7838123
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7845142
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9360660
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9378076
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2549273
N-(1,1-dioxothiolan-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 18777491
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17412864
(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 27356562
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7857133
N-cyclooctyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2650358
2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-propylacetamide
CID 47106403
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2468977

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 9376761) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)n[nH]c1=O.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YNQGYYMOKYWGPT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14N4O4S2/c1-13-8(15)11-12-9(13)18-4-7(14)10-6-2-3-19(16,17)5-6/h6H,2-5H2,1H3,(H,10,14)(H,11,15)/t6-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 306.37 g/mol, XLogP of -1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 9376761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).