N-(1,1-dioxothiolan-3-yl)-N'-(1H-1,2,4-triazol-5-yl)oxamide

C8H11N5O4S — CID 108526830

IUPACN-(1,1-dioxothiolan-3-yl)-N'-(1H-1,2,4-triazol-5-yl)oxamide
SMILESO=C(Nc1ncn[nH]1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H11N5O4S/c14-6(7(15)12-8-9-4-10-13-8)11-5-1-2-18(16,17)3-5/h4-5H,1-3H2,(H,11,14)(H2,9,10,12,13,15)
InChIKeyOMLUOLNZVNFPAV-UHFFFAOYSA-N
MW273.27 g/mol
LogP-1.95
Rot. Bonds2

About N-(1,1-dioxothiolan-3-yl)-N'-(1H-1,2,4-triazol-5-yl)oxamide

N-(1,1-dioxothiolan-3-yl)-N'-(1H-1,2,4-triazol-5-yl)oxamide (PubChem CID 108526830) has the molecular formula C8H11N5O4S and a molecular weight of 273.27 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N'-(1H-1,2,4-triazol-5-yl)oxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N'-(1H-1,2,4-triazol-5-yl)oxamide
PubChem CID108526830
Molecular FormulaC8H11N5O4S
Molecular Weight273.27 g/mol
Exact Mass273.05
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N'-(1H-1,2,4-triazol-5-yl)oxamide
SMILESO=C(Nc1ncn[nH]1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H11N5O4S/c14-6(7(15)12-8-9-4-10-13-8)11-5-1-2-18(16,17)3-5/h4-5H,1-3H2,(H,11,14)(H2,9,10,12,13,15)
InChIKeyOMLUOLNZVNFPAV-UHFFFAOYSA-N
XLogP-1.95
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Acetamido-4-methanesulfonyl-N-(4H-1,2,4-triazol-3-YL)butanamide
CID 4255992
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 29345551
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 29345552
2-(4H-1,2,4-triazol-3-ylthio)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 43837475
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 54901519
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-4-yl)acetamide
CID 54901620
2-(ethylsulfonylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 55152601
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 61015791
2-(3-amino-1,2,4-triazol-1-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 61111482
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 61113424
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylacetamide
CID 61114222
2-(3-amino-1,2,4-triazol-1-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 61125953

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-(1H-1,2,4-triazol-5-yl)oxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-(1H-1,2,4-triazol-5-yl)oxamide (CID 108526830) is N-(1,1-dioxothiolan-3-yl)-N'-(1H-1,2,4-triazol-5-yl)oxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N'-(1H-1,2,4-triazol-5-yl)oxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N'-(1H-1,2,4-triazol-5-yl)oxamide is O=C(Nc1ncn[nH]1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N'-(1H-1,2,4-triazol-5-yl)oxamide?
The InChIKey is OMLUOLNZVNFPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O4S/c14-6(7(15)12-8-9-4-10-13-8)11-5-1-2-18(16,17)3-5/h4-5H,1-3H2,(H,11,14)(H2,9,10,12,13,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N'-(1H-1,2,4-triazol-5-yl)oxamide?
N-(1,1-dioxothiolan-3-yl)-N'-(1H-1,2,4-triazol-5-yl)oxamide has a molecular weight of 273.27 g/mol, XLogP of -1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N'-(1H-1,2,4-triazol-5-yl)oxamide is sourced from PubChem (CID 108526830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).