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

C8H12N4O3S2 — CID 29345551

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C8H12N4O3S2/c13-7(3-16-8-9-5-10-12-8)11-6-1-2-17(14,15)4-6/h5-6H,1-4H2,(H,11,13)(H,9,10,12)/t6-/m1/s1
InChIKeyDQRMDWFIMXMIGK-ZCFIWIBFSA-N
MW276.34 g/mol
LogP-0.80
Rot. Bonds4

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

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 29345551) has the molecular formula C8H12N4O3S2 and a molecular weight of 276.34 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID29345551
Molecular FormulaC8H12N4O3S2
Molecular Weight276.34 g/mol
Exact Mass276.04
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C8H12N4O3S2/c13-7(3-16-8-9-5-10-12-8)11-6-1-2-17(14,15)4-6/h5-6H,1-4H2,(H,11,13)(H,9,10,12)/t6-/m1/s1
InChIKeyDQRMDWFIMXMIGK-ZCFIWIBFSA-N
XLogP-0.80
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 16268673
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352428
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352429
N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7700770
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7700772
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7704521
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7704524
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7704595
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7704596
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7704658
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7704664
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7704667

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 29345551) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is DQRMDWFIMXMIGK-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12N4O3S2/c13-7(3-16-8-9-5-10-12-8)11-6-1-2-17(14,15)4-6/h5-6H,1-4H2,(H,11,13)(H,9,10,12)/t6-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 276.34 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 29345551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).