N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide

C18H22N4O3S — CID 95711190

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide
SMILESCCN(C(=O)c1cn(C/C=C/c2ccccc2)nn1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O3S/c1-2-22(16-10-12-26(24,25)14-16)18(23)17-13-21(20-19-17)11-6-9-15-7-4-3-5-8-15/h3-9,13,16H,2,10-12,14H2,1H3/b9-6+/t16-/m0/s1
InChIKeyGFIQQVQJQKBEKQ-FSNWXROXSA-N
MW374.47 g/mol
LogP1.64
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide (PubChem CID 95711190) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide
PubChem CID95711190
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide
SMILESCCN(C(=O)c1cn(C/C=C/c2ccccc2)nn1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O3S/c1-2-22(16-10-12-26(24,25)14-16)18(23)17-13-21(20-19-17)11-6-9-15-7-4-3-5-8-15/h3-9,13,16H,2,10-12,14H2,1H3/b9-6+/t16-/m0/s1
InChIKeyGFIQQVQJQKBEKQ-FSNWXROXSA-N
XLogP1.64
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 108989782
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N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-phenyltriazole-4-carboxamide
CID 110702370
N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide
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N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(N-methylanilino)pyridazine-3-carboxamide
CID 109123703
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-1-phenyltriazole-4-carboxamide
CID 78859501
N-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide
CID 25385733
N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide
CID 95725024
6-(diethylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridazine-3-carboxamide
CID 109123689
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylnaphthalene-2-carboxamide
CID 9245593
1-[(3S)-1,1-dioxothiolan-3-yl]-3-phenyl-1-[(E)-3-phenylprop-2-enyl]urea
CID 42387355
6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid
CID 119179508

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide (CID 95711190) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide is CCN(C(=O)c1cn(C/C=C/c2ccccc2)nn1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide?
The InChIKey is GFIQQVQJQKBEKQ-FSNWXROXSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-2-22(16-10-12-26(24,25)14-16)18(23)17-13-21(20-19-17)11-6-9-15-7-4-3-5-8-15/h3-9,13,16H,2,10-12,14H2,1H3/b9-6+/t16-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide is sourced from PubChem (CID 95711190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).