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

C8H12N4O3S — CID 7454382

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)Nc1ncn[nH]1
InChIInChI=1S/C8H12N4O3S/c13-7(11-8-9-5-10-12-8)3-6-1-2-16(14,15)4-6/h5-6H,1-4H2,(H2,9,10,11,12,13)/t6-/m1/s1
InChIKeyBHVKOQXPBYSCTM-ZCFIWIBFSA-N
MW244.28 g/mol
LogP-0.43
Rot. Bonds3

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

2-[(3S)-1,1-dioxothiolan-3-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 7454382) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide
PubChem CID7454382
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)Nc1ncn[nH]1
InChIInChI=1S/C8H12N4O3S/c13-7(11-8-9-5-10-12-8)3-6-1-2-16(14,15)4-6/h5-6H,1-4H2,(H2,9,10,11,12,13)/t6-/m1/s1
InChIKeyBHVKOQXPBYSCTM-ZCFIWIBFSA-N
XLogP-0.43
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-bromo-2-pyridinyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 60712565
2-cyclopent-2-en-1-yl-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 60740516
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
N-[2-(cyclopentanecarbonyl)phenyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 95981194
2-(1,1-dioxothiolan-3-yl)-N-(4-hydroxy-2,5-dimethylphenyl)acetamide
CID 106834709
2-(1,1-dioxothiolan-3-yl)-N-(6-piperidin-1-yl-3-pyridinyl)acetamide
CID 71943578
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
2-(1,1-dioxothiolan-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 17463040
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-oxo-1H-pyridin-3-yl)acetamide
CID 7070783
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 9043155

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide (CID 7454382) is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide is O=C(C[C@H]1CCS(=O)(=O)C1)Nc1ncn[nH]1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is BHVKOQXPBYSCTM-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12N4O3S/c13-7(11-8-9-5-10-12-8)3-6-1-2-16(14,15)4-6/h5-6H,1-4H2,(H2,9,10,11,12,13)/t6-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide?
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 244.28 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 7454382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).