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

C9H13N5O4S — CID 108527055

IUPACN'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(1H-1,2,4-triazol-5-yl)oxamide
SMILESCN(C(=O)C(=O)Nc1ncn[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13N5O4S/c1-14(6-2-3-19(17,18)4-6)8(16)7(15)12-9-10-5-11-13-9/h5-6H,2-4H2,1H3,(H2,10,11,12,13,15)
InChIKeyVUVYRYQBNVSKCI-UHFFFAOYSA-N
MW287.30 g/mol
LogP-1.61
Rot. Bonds2

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

N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(1H-1,2,4-triazol-5-yl)oxamide (PubChem CID 108527055) has the molecular formula C9H13N5O4S and a molecular weight of 287.30 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(1H-1,2,4-triazol-5-yl)oxamide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(1H-1,2,4-triazol-5-yl)oxamide
PubChem CID108527055
Molecular FormulaC9H13N5O4S
Molecular Weight287.30 g/mol
Exact Mass287.07
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(1H-1,2,4-triazol-5-yl)oxamide
SMILESCN(C(=O)C(=O)Nc1ncn[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13N5O4S/c1-14(6-2-3-19(17,18)4-6)8(16)7(15)12-9-10-5-11-13-9/h5-6H,2-4H2,1H3,(H2,10,11,12,13,15)
InChIKeyVUVYRYQBNVSKCI-UHFFFAOYSA-N
XLogP-1.61
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
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
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-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)-N-(2-methoxyethyl)acetamide
CID 61139008
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 61853175
2-(3-amino-1,2,4-triazol-1-yl)-N-(1-methylsulfonylpropan-2-yl)acetamide
CID 64629370
N-(1,1-dioxothiolan-3-yl)-N-methyl-1H-1,2,4-triazole-5-carboxamide
CID 80362316
N-(1,1-dioxothiolan-3-yl)-N-ethyl-1H-1,2,4-triazole-5-carboxamide
CID 80369069
N-butyl-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide
CID 80369944

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(1H-1,2,4-triazol-5-yl)oxamide?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(1H-1,2,4-triazol-5-yl)oxamide (CID 108527055) is N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(1H-1,2,4-triazol-5-yl)oxamide.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(1H-1,2,4-triazol-5-yl)oxamide?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(1H-1,2,4-triazol-5-yl)oxamide is CN(C(=O)C(=O)Nc1ncn[nH]1)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(1H-1,2,4-triazol-5-yl)oxamide?
The InChIKey is VUVYRYQBNVSKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4S/c1-14(6-2-3-19(17,18)4-6)8(16)7(15)12-9-10-5-11-13-9/h5-6H,2-4H2,1H3,(H2,10,11,12,13,15).
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(1H-1,2,4-triazol-5-yl)oxamide?
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(1H-1,2,4-triazol-5-yl)oxamide has a molecular weight of 287.30 g/mol, XLogP of -1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(1H-1,2,4-triazol-5-yl)oxamide is sourced from PubChem (CID 108527055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).