2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

C20H23N5O2S2 — CID 25357185

IUPAC2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESCCN(Cn1nc(-c2cccnc2)n(-c2ccccc2)c1=S)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23N5O2S2/c1-2-23(18-10-12-29(26,27)14-18)15-24-20(28)25(17-8-4-3-5-9-17)19(22-24)16-7-6-11-21-13-16/h3-9,11,13,18H,2,10,12,14-15H2,1H3/t18-/m1/s1
InChIKeyUXWUANYQLJVEFD-GOSISDBHSA-N
MW429.57 g/mol
LogP2.93
Rot. Bonds6

About 2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (PubChem CID 25357185) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
PubChem CID25357185
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC Name2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
SMILESCCN(Cn1nc(-c2cccnc2)n(-c2ccccc2)c1=S)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H23N5O2S2/c1-2-23(18-10-12-29(26,27)14-18)15-24-20(28)25(17-8-4-3-5-9-17)19(22-24)16-7-6-11-21-13-16/h3-9,11,13,18H,2,10,12,14-15H2,1H3/t18-/m1/s1
InChIKeyUXWUANYQLJVEFD-GOSISDBHSA-N
XLogP2.93
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 25355576
2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 25328725
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9243099
4-(3,4-dimethylphenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 25383275
4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25360914
2-[[cyclohexyl(ethyl)amino]methyl]-4-methyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 18077623
5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9243080
2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 24605515
5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione
CID 25355543
2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25328621
(3S)-N-ethyl-1,1-dioxo-N-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]thiolan-3-amine
CID 124752821

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione (CID 25357185) is 2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is CCN(Cn1nc(-c2cccnc2)n(-c2ccccc2)c1=S)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
The InChIKey is UXWUANYQLJVEFD-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c1-2-23(18-10-12-29(26,27)14-18)15-24-20(28)25(17-8-4-3-5-9-17)19(22-24)16-7-6-11-21-13-16/h3-9,11,13,18H,2,10,12,14-15H2,1H3/t18-/m1/s1.
What are the key properties of 2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione?
2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione has a molecular weight of 429.57 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 25357185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).