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

C20H30N4O2S2 — CID 9243080

IUPAC5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCCN(Cn1nc(-c2ccc(C(C)(C)C)cc2)n(C)c1=S)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H30N4O2S2/c1-6-23(17-11-12-28(25,26)13-17)14-24-19(27)22(5)18(21-24)15-7-9-16(10-8-15)20(2,3)4/h7-10,17H,6,11-14H2,1-5H3/t17-/m1/s1
InChIKeyFSFMPXAGNOHFKU-QGZVFWFLSA-N
MW422.62 g/mol
LogP3.38
Rot. Bonds5

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

5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione (PubChem CID 9243080) has the molecular formula C20H30N4O2S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
PubChem CID9243080
Molecular FormulaC20H30N4O2S2
Molecular Weight422.62 g/mol
Exact Mass422.18
IUPAC Name5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
SMILESCCN(Cn1nc(-c2ccc(C(C)(C)C)cc2)n(C)c1=S)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H30N4O2S2/c1-6-23(17-11-12-28(25,26)13-17)14-24-19(27)22(5)18(21-24)15-7-9-16(10-8-15)20(2,3)4/h7-10,17H,6,11-14H2,1-5H3/t17-/m1/s1
InChIKeyFSFMPXAGNOHFKU-QGZVFWFLSA-N
XLogP3.38
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 53.38
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

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-methyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9243099
5-[4-(diethylamino)phenyl]-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 42933833
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
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 25355576
4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25360914
2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 25357185
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-butyl-2-[[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]methyl]-5-(4-methoxyphenyl)-1,2,4-triazole-3-thione
CID 24605454
2-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 42933821
3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 9243033
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 5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione (CID 9243080) is 5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione is CCN(Cn1nc(-c2ccc(C(C)(C)C)cc2)n(C)c1=S)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is FSFMPXAGNOHFKU-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H30N4O2S2/c1-6-23(17-11-12-28(25,26)13-17)14-24-19(27)22(5)18(21-24)15-7-9-16(10-8-15)20(2,3)4/h7-10,17H,6,11-14H2,1-5H3/t17-/m1/s1.
What are the key properties of 5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione?
5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 422.62 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9243080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).