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

C16H22N4O2S2 — CID 9242840

IUPAC2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCCN(Cn1nc(-c2ccccc2)n(C)c1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N4O2S2/c1-3-19(14-9-10-24(21,22)11-14)12-20-16(23)18(2)15(17-20)13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3/t14-/m0/s1
InChIKeyNCRCOKXQERGLKR-AWEZNQCLSA-N
MW366.51 g/mol
LogP2.08
Rot. Bonds5

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

2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 9242840) has the molecular formula C16H22N4O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
PubChem CID9242840
Molecular FormulaC16H22N4O2S2
Molecular Weight366.51 g/mol
Exact Mass366.12
IUPAC Name2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCCN(Cn1nc(-c2ccccc2)n(C)c1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N4O2S2/c1-3-19(14-9-10-24(21,22)11-14)12-20-16(23)18(2)15(17-20)13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3/t14-/m0/s1
InChIKeyNCRCOKXQERGLKR-AWEZNQCLSA-N
XLogP2.08
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9243080
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9243099
2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 25357185
5-[4-(diethylamino)phenyl]-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 25328729
5-[4-(diethylamino)phenyl]-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 42933833
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 25355576
2-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazole-3-thione
CID 31941989
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
[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
CID 9281418
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 9243033
4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25360914
5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-1,2,4-triazole-3-thione
CID 25355543

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione (CID 9242840) is 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione is CCN(Cn1nc(-c2ccccc2)n(C)c1=S)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is NCRCOKXQERGLKR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N4O2S2/c1-3-19(14-9-10-24(21,22)11-14)12-20-16(23)18(2)15(17-20)13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione?
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 366.51 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9242840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).