1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxothiolan-3-yl)methyl]triazole-4-carboxamide

C14H23N5O4S — CID 56907798

IUPAC1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxothiolan-3-yl)methyl]triazole-4-carboxamide
SMILESCCN(CC)C(=O)Cn1cc(C(=O)NCC2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C14H23N5O4S/c1-3-18(4-2)13(20)9-19-8-12(16-17-19)14(21)15-7-11-5-6-24(22,23)10-11/h8,11H,3-7,9-10H2,1-2H3,(H,15,21)
InChIKeyDEBFJTMZDOZGAD-UHFFFAOYSA-N
MW357.44 g/mol
LogP-0.69
Rot. Bonds7

About 1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxothiolan-3-yl)methyl]triazole-4-carboxamide

1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxothiolan-3-yl)methyl]triazole-4-carboxamide (PubChem CID 56907798) has the molecular formula C14H23N5O4S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxothiolan-3-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxothiolan-3-yl)methyl]triazole-4-carboxamide
PubChem CID56907798
Molecular FormulaC14H23N5O4S
Molecular Weight357.44 g/mol
Exact Mass357.15
IUPAC Name1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxothiolan-3-yl)methyl]triazole-4-carboxamide
SMILESCCN(CC)C(=O)Cn1cc(C(=O)NCC2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C14H23N5O4S/c1-3-18(4-2)13(20)9-19-8-12(16-17-19)14(21)15-7-11-5-6-24(22,23)10-11/h8,11H,3-7,9-10H2,1-2H3,(H,15,21)
InChIKeyDEBFJTMZDOZGAD-UHFFFAOYSA-N
XLogP-0.69
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxothiolan-3-yl)methyl]triazole-4-carboxamide with MolForge

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Related Compounds

1-[2-(diethylamino)-2-oxoethyl]-N-[(1-piperidin-1-ylcyclopentyl)methyl]triazole-4-carboxamide
CID 42240965
1-(cyclopentylmethyl)-N-(cyclopropylmethyl)triazole-4-carboxamide
CID 163349645
N-[(1,1-dioxothiolan-3-yl)methyl]-6-methylpyridine-2-carboxamide
CID 47157029
1-[2-(diethylamino)-2-oxoethyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxamide
CID 42153290
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 94006757
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide
CID 54914323
2-[4-[(1-propan-2-ylpyrrolidin-3-yl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66290632
N-[(1,1-dioxothiolan-3-yl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 54914774
1-[2-(diethylamino)-2-oxoethyl]-N-[(3R)-3-(furan-2-yl)-3-phenylpropyl]triazole-4-carboxamide
CID 25453971
2-[4-(2-aminoethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 116642132
1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide
CID 94006503
6-(dimethylamino)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyridine-3-carboxamide
CID 94093510

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxothiolan-3-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxothiolan-3-yl)methyl]triazole-4-carboxamide (CID 56907798) is 1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxothiolan-3-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxothiolan-3-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxothiolan-3-yl)methyl]triazole-4-carboxamide is CCN(CC)C(=O)Cn1cc(C(=O)NCC2CCS(=O)(=O)C2)nn1.
What is the InChIKey of 1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxothiolan-3-yl)methyl]triazole-4-carboxamide?
The InChIKey is DEBFJTMZDOZGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O4S/c1-3-18(4-2)13(20)9-19-8-12(16-17-19)14(21)15-7-11-5-6-24(22,23)10-11/h8,11H,3-7,9-10H2,1-2H3,(H,15,21).
What are the key properties of 1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxothiolan-3-yl)methyl]triazole-4-carboxamide?
1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxothiolan-3-yl)methyl]triazole-4-carboxamide has a molecular weight of 357.44 g/mol, XLogP of -0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-oxoethyl]-N-[(1,1-dioxothiolan-3-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 56907798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).