N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanamide;formic acid

C12H20N4O6S — CID 163341199

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanamide;formic acid
SMILESCCN(C(=O)CCc1n[nH]c(=O)[nH]1)C1CCS(=O)(=O)C1.O=CO
InChIInChI=1S/C11H18N4O4S.CH2O2/c1-2-15(8-5-6-20(18,19)7-8)10(16)4-3-9-12-11(17)14-13-9;2-1-3/h8H,2-7H2,1H3,(H2,12,13,14,17);1H,(H,2,3)
InChIKeyIFYVYUPMUUSUHY-UHFFFAOYSA-N
MW348.38 g/mol
LogP-1.23
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanamide;formic acid

N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanamide;formic acid (PubChem CID 163341199) has the molecular formula C12H20N4O6S and a molecular weight of 348.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanamide;formic acid.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanamide;formic acid
PubChem CID163341199
Molecular FormulaC12H20N4O6S
Molecular Weight348.38 g/mol
Exact Mass348.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanamide;formic acid
SMILESCCN(C(=O)CCc1n[nH]c(=O)[nH]1)C1CCS(=O)(=O)C1.O=CO
InChIInChI=1S/C11H18N4O4S.CH2O2/c1-2-15(8-5-6-20(18,19)7-8)10(16)4-3-9-12-11(17)14-13-9;2-1-3/h8H,2-7H2,1H3,(H2,12,13,14,17);1H,(H,2,3)
InChIKeyIFYVYUPMUUSUHY-UHFFFAOYSA-N
XLogP-1.23
TPSA153.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 110390427
5-[(1,1-dioxothiolan-3-yl)-ethylamino]-5-oxopentanoic acid
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2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 18269617
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-methylpiperazin-1-yl)propanamide
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N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(oxan-3-yl)acetamide
CID 110853784
2-(2,4-dioxo-1H-pyrimidin-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 110700040
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 63680610
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide
CID 70710324
methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate
CID 110755941
3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanamide;formic acid?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanamide;formic acid (CID 163341199) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanamide;formic acid.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanamide;formic acid?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanamide;formic acid is CCN(C(=O)CCc1n[nH]c(=O)[nH]1)C1CCS(=O)(=O)C1.O=CO.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanamide;formic acid?
The InChIKey is IFYVYUPMUUSUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S.CH2O2/c1-2-15(8-5-6-20(18,19)7-8)10(16)4-3-9-12-11(17)14-13-9;2-1-3/h8H,2-7H2,1H3,(H2,12,13,14,17);1H,(H,2,3).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanamide;formic acid?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanamide;formic acid has a molecular weight of 348.38 g/mol, XLogP of -1.23, 5 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-ethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propanamide;formic acid is sourced from PubChem (CID 163341199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).